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NCID-ZINC00001289

 MMsINC code: MMs02212690
Type: Neutral
Formula: C6H13NS2
SMILES:   S(C(=S)N(CC)CC)C
InChI:   InChI=1/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.309 g/mol  logS: -2.83128  SlogP: 1.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142657  Sterimol/B1: 2.40624  Sterimol/B2: 2.96447  Sterimol/B3: 3.2586
  Sterimol/B4: 6.55701  Sterimol/L: 10.2001 
 
 Surface and Volume Properties
  Accessible surface: 351.302  Positive charged surface: 210.904  Negative charged surface: 140.398  Volume: 164.75
  Hydrophobic surface: 230.801  Hydrophilic surface: 120.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.