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CHEMBRIDGE-ZINC04740968

 MMsINC code: MMs00782019
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1cc(NCC(C)(C)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C20H26N4O3S/c1-20(2,3)14-21-16-13-15(6-7-17(16)24(26)27)22-8-10-23(11-9-22)19(25)18-5-4-12-28-18/h4-7,12-13,21H,8-11,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.62149  SlogP: 4.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502256  Sterimol/B1: 2.89984  Sterimol/B2: 4.48902  Sterimol/B3: 4.92918
  Sterimol/B4: 6.96327  Sterimol/L: 17.602 
 
 Surface and Volume Properties
  Accessible surface: 663.574  Positive charged surface: 384.267  Negative charged surface: 279.307  Volume: 375.25
  Hydrophobic surface: 492.558  Hydrophilic surface: 171.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.