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NIH-ZINC03959318

 MMsINC code: MMs02526389
Type: Neutral
Formula: C23H29N5O4S
SMILES:   S(=O)(=O)(NCCC(=O)N1CCN(CC1)c1ncccc1)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C23H29N5O4S/c1-2-22(29)28-12-9-18-17-19(6-7-20(18)28)33(31,32)25-11-8-23(30)27-15-13-26(14-16-27)21-5-3-4-10-24-21/h3-7,10,17,25H,2,8-9,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.582 g/mol  logS: -2.58417  SlogP: 1.39787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439721  Sterimol/B1: 2.44464  Sterimol/B2: 2.89484  Sterimol/B3: 6.36056
  Sterimol/B4: 7.4168  Sterimol/L: 24.103 
 
 Surface and Volume Properties
  Accessible surface: 769.779  Positive charged surface: 536.225  Negative charged surface: 233.554  Volume: 431.875
  Hydrophobic surface: 589.888  Hydrophilic surface: 179.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.