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PUBCHEM-ZINC03730775

 MMsINC code: MMs03060984
Type: Neutral
Formula: C14H18N2S2
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccsc1)C
InChI:   InChI=1/C14H18N2S2/c1-11-8-13(18-9-11)14(12-2-7-17-10-12)16-5-3-15-4-6-16/h2,7-10,14-15H,3-6H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.444 g/mol  logS: -2.5609  SlogP: 3.20812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144999  Sterimol/B1: 2.69889  Sterimol/B2: 4.02541  Sterimol/B3: 4.42691
  Sterimol/B4: 7.70039  Sterimol/L: 13.054 
 
 Surface and Volume Properties
  Accessible surface: 492.852  Positive charged surface: 307.234  Negative charged surface: 185.618  Volume: 270.125
  Hydrophobic surface: 461.138  Hydrophilic surface: 31.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03060985
PUBCHEM-ZINC03730775