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ENAMINE-ZINC03367465

 MMsINC code: MMs01399496
Type: Ionized
Formula: C15H13N4O5S2-
SMILES:   S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H14N4O5S2/c1-9(25-15-19-18-14(24-15)12-3-2-8-23-12)13(20)17-10-4-6-11(7-5-10)26(16,21)22/h2-9H,1H3,(H3,16,17,20,21,22)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.424 g/mol  logS: -7.11714  SlogP: 2.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277502  Sterimol/B1: 2.14497  Sterimol/B2: 3.35799  Sterimol/B3: 3.40747
  Sterimol/B4: 7.54025  Sterimol/L: 20.4097 
 
 Surface and Volume Properties
  Accessible surface: 628.959  Positive charged surface: 263.048  Negative charged surface: 365.911  Volume: 322.25
  Hydrophobic surface: 358.391  Hydrophilic surface: 270.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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MMs01399495
ENAMINE-ZINC03367465