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CHEMDIV-ZINC04762979

 MMsINC code: MMs00949491
Type: Ionized
Formula: C27H28ClN4O2S+
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCN(CC1)c1ccc(OC
)cc1
InChI:   InChI=1/C27H27ClN4O2S/c1-34-20-8-6-19(7-9-20)32-16-14-31(15-17-32)13-12-29-27(33)22-18-24(25-10-11-26(28)35-25)30-23-5-3-2-4-21(22)23/h2-11,18H,12-17H2,1H3,(H,29,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.066 g/mol  logS: -6.9773  SlogP: 3.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174405  Sterimol/B1: 3.48736  Sterimol/B2: 3.52825  Sterimol/B3: 7.31699
  Sterimol/B4: 7.59732  Sterimol/L: 24.2339 
 
 Surface and Volume Properties
  Accessible surface: 831.04  Positive charged surface: 503.066  Negative charged surface: 323.964  Volume: 477.625
  Hydrophobic surface: 730.104  Hydrophilic surface: 100.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00949490
CHEMDIV-ZINC04762979