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CHEMBRIDGE-ZINC00460280

 MMsINC code: MMs00622599
Type: Tautomer
Formula: C11H16ClN3S
SMILES:   Clc1cc(NC(=S)NCCN(C)C)ccc1
InChI:   InChI=1/C11H16ClN3S/c1-15(2)7-6-13-11(16)14-10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.789 g/mol  logS: -3.27701  SlogP: 2.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235285  Sterimol/B1: 2.85582  Sterimol/B2: 3.0039  Sterimol/B3: 3.25169
  Sterimol/B4: 4.74192  Sterimol/L: 16.2883 
 
 Surface and Volume Properties
  Accessible surface: 497.633  Positive charged surface: 318.042  Negative charged surface: 179.592  Volume: 242.375
  Hydrophobic surface: 402.763  Hydrophilic surface: 94.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00622598
CHEMBRIDGE-ZINC00460280