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PUBCHEM-ZINC04910553

 MMsINC code: MMs03182904
Type: Neutral
Formula: C17H18N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)CC=C)C
InChI:   InChI=1/C17H18N4O4S/c1-4-7-20(10-15(22)19-17-18-9-12(3)26-17)16(23)13-6-5-11(2)14(8-13)21(24)25/h4-6,8-9H,1,7,10H2,2-3H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=110.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.65314  SlogP: 2.93504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669867  Sterimol/B1: 2.1363  Sterimol/B2: 3.23902  Sterimol/B3: 3.97421
  Sterimol/B4: 11.5427  Sterimol/L: 16.8759 
 
 Surface and Volume Properties
  Accessible surface: 621.963  Positive charged surface: 329.866  Negative charged surface: 292.096  Volume: 333.375
  Hydrophobic surface: 415.965  Hydrophilic surface: 205.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.