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NCID-ZINC01756151

 MMsINC code: MMs02364703
Type: Neutral
Formula: C6H11N3O4S
SMILES:   S(=O)(=O)(NC)CCC1NC(=O)NC1=O
InChI:   InChI=1/C6H11N3O4S/c1-7-14(12,13)3-2-4-5(10)9-6(11)8-4/h4,7H,2-3H2,1H3,(H2,8,9,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-28.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.237 g/mol  logS: -0.15071  SlogP: -1.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101117  Sterimol/B1: 2.42181  Sterimol/B2: 3.54379  Sterimol/B3: 4.192
  Sterimol/B4: 4.9307  Sterimol/L: 12.3654 
 
 Surface and Volume Properties
  Accessible surface: 391.913  Positive charged surface: 243.866  Negative charged surface: 148.047  Volume: 175.625
  Hydrophobic surface: 141.26  Hydrophilic surface: 250.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.