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CHEMDIV-ZINC02480326

 MMsINC code: MMs00880096
Type: Neutral
Formula: C10H16N2S2
SMILES:   S(CCSCC)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H16N2S2/c1-4-13-5-6-14-10-11-8(2)7-9(3)12-10/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.384 g/mol  logS: -3.85675  SlogP: 2.93864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182212  Sterimol/B1: 2.37523  Sterimol/B2: 2.51226  Sterimol/B3: 4.0887
  Sterimol/B4: 4.61483  Sterimol/L: 16.3421 
 
 Surface and Volume Properties
  Accessible surface: 492.722  Positive charged surface: 322.312  Negative charged surface: 170.411  Volume: 227.375
  Hydrophobic surface: 375.032  Hydrophilic surface: 117.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.