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PUBCHEM-ZINC06614424

 MMsINC code: MMs03819551
Type: Neutral
Formula: C17H24N4O4S
SMILES:   S(CC(NC(=O)C)C(=O)NCCN1CCCC1)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)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.469 g/mol  logS: -3.99928  SlogP: 1.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592643  Sterimol/B1: 2.22339  Sterimol/B2: 2.44923  Sterimol/B3: 4.51394
  Sterimol/B4: 9.96062  Sterimol/L: 19.2471 
 
 Surface and Volume Properties
  Accessible surface: 669.538  Positive charged surface: 419.813  Negative charged surface: 249.725  Volume: 351.75
  Hydrophobic surface: 484.952  Hydrophilic surface: 184.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03819552
PUBCHEM-ZINC06614424