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ENAMINE-ZINC04863664

 MMsINC code: MMs01558349
Type: Neutral
Formula: C18H21N5O4S
SMILES:   s1c(ccc1N1CCOCC1)\C=N\NC(=O)c1cc([N+](=O)[O-])c(NCC)cc1
InChI:   InChI=1/C18H21N5O4S/c1-2-19-15-5-3-13(11-16(15)23(25)26)18(24)21-20-12-14-4-6-17(28-14)22-7-9-27-10-8-22/h3-6,11-12,19H,2,7-10H2,1H3,(H,21,24)/b20-12+

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Potential Energy
Epot(MMFF94)=197.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -4.78887  SlogP: 2.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00905315  Sterimol/B1: 2.9604  Sterimol/B2: 3.03422  Sterimol/B3: 4.08365
  Sterimol/B4: 6.62027  Sterimol/L: 21.8581 
 
 Surface and Volume Properties
  Accessible surface: 671.983  Positive charged surface: 417.589  Negative charged surface: 254.394  Volume: 363.25
  Hydrophobic surface: 456.69  Hydrophilic surface: 215.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.