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IBS-ZINC02097824

 MMsINC code: MMs01784072
Type: Neutral
Formula: C10H20N2O2S
SMILES:   S1CC(N)C(N)C1CCCCC(OC)=O
InChI:   InChI=1/C10H20N2O2S/c1-14-9(13)5-3-2-4-8-10(12)7(11)6-15-8/h7-8,10H,2-6,11-12H2,1H3/t7-,8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.348 g/mol  logS: -1.00938  SlogP: 0.4898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367241  Sterimol/B1: 2.81677  Sterimol/B2: 3.23774  Sterimol/B3: 3.40092
  Sterimol/B4: 4.07734  Sterimol/L: 16.6023 
 
 Surface and Volume Properties
  Accessible surface: 475.171  Positive charged surface: 378.49  Negative charged surface: 96.6804  Volume: 229.125
  Hydrophobic surface: 304.663  Hydrophilic surface: 170.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01784073
IBS-ZINC02097824