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CHEMDIV-ZINC06771804

 MMsINC code: MMs01019367
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCCN(C)C
InChI:   InChI=1/C17H18ClN3O2S/c1-20(2)7-6-19-16(22)14-9-12-15(24-14)11-5-4-10(18)8-13(11)21(3)17(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -4.58354  SlogP: 2.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139129  Sterimol/B1: 2.92195  Sterimol/B2: 2.96992  Sterimol/B3: 3.28743
  Sterimol/B4: 7.4299  Sterimol/L: 18.9193 
 
 Surface and Volume Properties
  Accessible surface: 604.763  Positive charged surface: 372.994  Negative charged surface: 231.769  Volume: 325.375
  Hydrophobic surface: 515.458  Hydrophilic surface: 89.305
 
 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


MMs01019368
CHEMDIV-ZINC06771804