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ENAMINE-ZINC03427536

 MMsINC code: MMs01435465
Type: Neutral
Formula: C13H17N5O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)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,(H,16,19)(H2,14,20,21)

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Potential Energy
Epot(MMFF94)=39.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.442 g/mol  logS: -3.86621  SlogP: 0.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335121  Sterimol/B1: 2.392  Sterimol/B2: 2.7168  Sterimol/B3: 3.89674
  Sterimol/B4: 8.27007  Sterimol/L: 18.5798 
 
 Surface and Volume Properties
  Accessible surface: 622.081  Positive charged surface: 396.147  Negative charged surface: 225.934  Volume: 312
  Hydrophobic surface: 363.248  Hydrophilic surface: 258.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01435466
ENAMINE-ZINC03427536