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ENAMINE-ZINC06553003

 MMsINC code: MMs01672790
Type: Tautomer
Formula: C15H16N4S2
SMILES:   s1cccc1-c1nnc(SCCN)n1Cc1ccccc1
InChI:   InChI=1/C15H16N4S2/c16-8-10-21-15-18-17-14(13-7-4-9-20-13)19(15)11-12-5-2-1-3-6-12/h1-7,9H,8,10-11,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.453 g/mol  logS: -5.268  SlogP: 3.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700342  Sterimol/B1: 2.20446  Sterimol/B2: 2.37257  Sterimol/B3: 4.58517
  Sterimol/B4: 8.5738  Sterimol/L: 15.7924 
 
 Surface and Volume Properties
  Accessible surface: 544.646  Positive charged surface: 314.055  Negative charged surface: 230.59  Volume: 295
  Hydrophobic surface: 408.118  Hydrophilic surface: 136.528
 
 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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Parent related molecule:


MMs01672789
ENAMINE-ZINC06553003