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NCID-ZINC03799793

 MMsINC code: MMs02381029
Type: Ionized
Formula: C9H11N2O3S2-
SMILES:   S1CC(N(C1)C(=O)C1NC(=S)CC1)C(=O)[O-]
InChI:   InChI=1/C9H12N2O3S2/c12-8(5-1-2-7(15)10-5)11-4-16-3-6(11)9(13)14/h5-6H,1-4H2,(H,10,15)(H,13,14)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.33 g/mol  logS: -2.39969  SlogP: -1.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145149  Sterimol/B1: 3.06165  Sterimol/B2: 3.60323  Sterimol/B3: 3.87037
  Sterimol/B4: 4.61745  Sterimol/L: 13.3571 
 
 Surface and Volume Properties
  Accessible surface: 429.913  Positive charged surface: 210.203  Negative charged surface: 219.709  Volume: 216.375
  Hydrophobic surface: 164.736  Hydrophilic surface: 265.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02381028
NCID-ZINC03799793