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CHEMDIV-ZINC02959250

 MMsINC code: MMs00898466
Type: Ionized
Formula: C23H26ClN4O3S2+
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CC[NH+](CC1)Cc1c
cccc1
InChI:   InChI=1/C23H25ClN4O3S2/c24-18-7-6-17(12-19(18)25-23-26-20-14-33(30,31)15-21(20)32-23)22(29)28-10-8-27(9-11-28)13-16-4-2-1-3-5-16/h1-7,12,20-21H,8-11,13-15H2,(H,25,26)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.071 g/mol  logS: -5.7031  SlogP: 1.8276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989515  Sterimol/B1: 3.32648  Sterimol/B2: 3.59501  Sterimol/B3: 6.22028
  Sterimol/B4: 8.19967  Sterimol/L: 19.3397 
 
 Surface and Volume Properties
  Accessible surface: 772.922  Positive charged surface: 442.446  Negative charged surface: 330.476  Volume: 446.375
  Hydrophobic surface: 586.748  Hydrophilic surface: 186.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00898465
CHEMDIV-ZINC02959250