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ASINEX-ZINC00290134

 MMsINC code: MMs00110315
Type: Ionized
Formula: C6H7N2O3S-
SMILES:   S=C1NC(CCC(=O)[O-])C(=O)N1
InChI:   InChI=1/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.50544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: -1.71542  SlogP: -2.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106819  Sterimol/B1: 2.9873  Sterimol/B2: 3.34676  Sterimol/B3: 3.55481
  Sterimol/B4: 5.05238  Sterimol/L: 11.6497 
 
 Surface and Volume Properties
  Accessible surface: 357.48  Positive charged surface: 165.112  Negative charged surface: 192.367  Volume: 151.5
  Hydrophobic surface: 75.9372  Hydrophilic surface: 281.5428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00110314
ASINEX-ZINC00290134