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CHEMDIV-ZINC02959250

 MMsINC code: MMs00898465
Type: Neutral
Formula: C23H25ClN4O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)Cc1ccccc
1
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)/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=138.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.063 g/mol  logS: -5.72749  SlogP: 3.2447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137161  Sterimol/B1: 3.26608  Sterimol/B2: 4.1118  Sterimol/B3: 7.1812
  Sterimol/B4: 7.18546  Sterimol/L: 19.0197 
 
 Surface and Volume Properties
  Accessible surface: 753.494  Positive charged surface: 427.887  Negative charged surface: 325.607  Volume: 436.75
  Hydrophobic surface: 581.17  Hydrophilic surface: 172.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00898466
CHEMDIV-ZINC02959250