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OAKWOOD-ZINC02599646

 MMsINC code: MMs02547443
Type: Ionized
Formula: C16H19ClN4S+2
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC=Cn2c1CN1CC[NH2+]CC1
InChI:   InChI=1/C16H17ClN4S/c17-13-3-1-12(2-4-13)15-14(11-20-7-5-18-6-8-20)21-9-10-22-16(21)19-15/h1-4,9-10,18H,5-8,11H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.875 g/mol  logS: -4.11954  SlogP: 1.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185871  Sterimol/B1: 2.43876  Sterimol/B2: 4.84323  Sterimol/B3: 5.22772
  Sterimol/B4: 7.53382  Sterimol/L: 13.657 
 
 Surface and Volume Properties
  Accessible surface: 562.948  Positive charged surface: 367.576  Negative charged surface: 195.372  Volume: 312.25
  Hydrophobic surface: 451.315  Hydrophilic surface: 111.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02547440
OAKWOOD-ZINC02599646