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PUBCHEM-ZINC06614424

 MMsINC code: MMs03819552
Type: Ionized
Formula: C17H25N4O4S+
SMILES:   S(CC(NC(=O)C)C(=O)NCC[NH+]1CCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H24N4O4S/c1-13(22)19-16(17(23)18-7-10-20-8-2-3-9-20)12-26-15-6-4-5-14(11-15)21(24)25/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,18,23)(H,19,22)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.477 g/mol  logS: -3.97489  SlogP: -0.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102602  Sterimol/B1: 2.04666  Sterimol/B2: 3.73233  Sterimol/B3: 4.80387
  Sterimol/B4: 11.1873  Sterimol/L: 17.2657 
 
 Surface and Volume Properties
  Accessible surface: 674.721  Positive charged surface: 428.795  Negative charged surface: 245.926  Volume: 358.5
  Hydrophobic surface: 459.103  Hydrophilic surface: 215.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03819551
PUBCHEM-ZINC06614424