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CHEMBLOCK-ZINC00077295

 MMsINC code: MMs00494231
Type: Neutral
Formula: C14H20ClN3S
SMILES:   Clc1ccc(N2NC(NC2=S)(CCC(C)C)C)cc1
InChI:   InChI=1/C14H20ClN3S/c1-10(2)8-9-14(3)16-13(19)18(17-14)12-6-4-11(15)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,16,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.854 g/mol  logS: -5.57707  SlogP: 3.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812129  Sterimol/B1: 2.23637  Sterimol/B2: 4.25026  Sterimol/B3: 4.49234
  Sterimol/B4: 6.32115  Sterimol/L: 16.9567 
 
 Surface and Volume Properties
  Accessible surface: 541.546  Positive charged surface: 291.466  Negative charged surface: 250.079  Volume: 286.375
  Hydrophobic surface: 389.356  Hydrophilic surface: 152.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.