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CHEMDIV-ZINC05025895

 MMsINC code: MMs00979689
Type: Neutral
Formula: C19H23ClN4OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C19H23ClN4OS/c1-4-24(5-2)11-10-21-18(25)16-12-15-17(22-23(3)19(15)26-16)13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.939 g/mol  logS: -5.96069  SlogP: 4.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032195  Sterimol/B1: 2.20162  Sterimol/B2: 5.02361  Sterimol/B3: 5.19733
  Sterimol/B4: 7.23742  Sterimol/L: 19.4098 
 
 Surface and Volume Properties
  Accessible surface: 698.385  Positive charged surface: 410.485  Negative charged surface: 281.362  Volume: 368.875
  Hydrophobic surface: 584.503  Hydrophilic surface: 113.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00979690
CHEMDIV-ZINC05025895