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COMGENEX-ZINC05116593

 MMsINC code: MMs01175812
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S1CCN(C(=O)CC(C)C)C12CCN(CC2)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H26N4O4S/c1-14(2)13-17(24)22-11-12-28-19(22)7-9-21(10-8-19)18(25)20-15-3-5-16(6-4-15)23(26)27/h3-6,14H,7-13H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=185.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -5.16764  SlogP: 3.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889345  Sterimol/B1: 2.50246  Sterimol/B2: 3.03256  Sterimol/B3: 4.6306
  Sterimol/B4: 9.47512  Sterimol/L: 17.321 
 
 Surface and Volume Properties
  Accessible surface: 634.889  Positive charged surface: 391.962  Negative charged surface: 242.928  Volume: 367.375
  Hydrophobic surface: 444.435  Hydrophilic surface: 190.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.