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ENAMINE-ZINC03308103

 MMsINC code: MMs01362318
Type: Ionized
Formula: C17H15N4O4S2-
SMILES:   s1c2CCCc2c2c1ncnc2OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C17H16N4O4S2/c18-27(23,24)11-6-4-10(5-7-11)21-14(22)8-25-16-15-12-2-1-3-13(12)26-17(15)20-9-19-16/h4-7,9H,1-3,8H2,(H3,18,21,22,23,24)/p-1

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Potential Energy
Epot(MMFF94)=62.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -5.73533  SlogP: 2.16904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013316  Sterimol/B1: 2.68157  Sterimol/B2: 3.52795  Sterimol/B3: 4.14412
  Sterimol/B4: 7.0585  Sterimol/L: 18.9274 
 
 Surface and Volume Properties
  Accessible surface: 631.964  Positive charged surface: 352.848  Negative charged surface: 273.889  Volume: 334.375
  Hydrophobic surface: 407.328  Hydrophilic surface: 224.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01362317
ENAMINE-ZINC03308103