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NCID-ZINC01676616

 MMsINC code: MMs02311765
Type: Ionized
Formula: C5H3N2O2S2-
SMILES:   S=C1NC(=S)NC(=C1)C(=O)[O-]
InChI:   InChI=1/C5H4N2O2S2/c8-4(9)2-1-3(10)7-5(11)6-2/h1H,(H,8,9)(H2,6,7,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-3.20424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -3.43806  SlogP: -1.5747  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36397e-08  Sterimol/B1: 2.3331  Sterimol/B2: 2.33316  Sterimol/B3: 3.705
  Sterimol/B4: 6.23784  Sterimol/L: 9.38598 
 
 Surface and Volume Properties
  Accessible surface: 325.793  Positive charged surface: 89.1073  Negative charged surface: 236.686  Volume: 142
  Hydrophobic surface: 36.0264  Hydrophilic surface: 289.7666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02311764
NCID-ZINC01676616