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ENAMINE-ZINC03427536

 MMsINC code: MMs01435466
Type: Ionized
Formula: C13H16N5O4S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nncn1CCOC
InChI:   InChI=1/C13H17N5O4S2/c1-22-7-6-18-9-15-17-13(18)23-8-12(19)16-10-2-4-11(5-3-10)24(14,20)21/h2-5,9H,6-8H2,1H3,(H3,14,16,19,20,21)/p-1

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Potential Energy
Epot(MMFF94)=39.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.434 g/mol  logS: -3.8906  SlogP: 0.8933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507301  Sterimol/B1: 2.26481  Sterimol/B2: 3.30715  Sterimol/B3: 3.72466
  Sterimol/B4: 8.38785  Sterimol/L: 17.8763 
 
 Surface and Volume Properties
  Accessible surface: 621.558  Positive charged surface: 354.874  Negative charged surface: 266.684  Volume: 310.875
  Hydrophobic surface: 385.366  Hydrophilic surface: 236.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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:


MMs01435465
ENAMINE-ZINC03427536