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KEYORGANICS-ZINC01706936

 MMsINC code: MMs02109831
Type: Neutral
Formula: C7H13NO2S2
SMILES:   S(CC(O)=O)C(=S)N(CC)CC
InChI:   InChI=1/C7H13NO2S2/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=27.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.318 g/mol  logS: -2.82712  SlogP: 1.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791137  Sterimol/B1: 2.43161  Sterimol/B2: 2.9815  Sterimol/B3: 3.30959
  Sterimol/B4: 6.67106  Sterimol/L: 12.4929 
 
 Surface and Volume Properties
  Accessible surface: 404.487  Positive charged surface: 244.522  Negative charged surface: 159.965  Volume: 189.75
  Hydrophobic surface: 188.362  Hydrophilic surface: 216.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02109832
KEYORGANICS-ZINC01706936