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CHEMBLOCK-ZINC00089611

 MMsINC code: MMs00496031
Type: Neutral
Formula: C14H18ClN3S
SMILES:   Clc1ccc(N2NC3(NC2=S)CC(CCC3)C)cc1
InChI:   InChI=1/C14H18ClN3S/c1-10-3-2-8-14(9-10)16-13(19)18(17-14)12-6-4-11(15)5-7-12/h4-7,10,17H,2-3,8-9H2,1H3,(H,16,19)/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.838 g/mol  logS: -5.16158  SlogP: 3.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946525  Sterimol/B1: 2.4654  Sterimol/B2: 2.50611  Sterimol/B3: 5.81662
  Sterimol/B4: 5.93827  Sterimol/L: 15.6847 
 
 Surface and Volume Properties
  Accessible surface: 520.637  Positive charged surface: 279.758  Negative charged surface: 240.879  Volume: 274
  Hydrophobic surface: 409.164  Hydrophilic surface: 111.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.