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PUBCHEM-ZINC06548288

 MMsINC code: MMs03791409
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C19H22N4O2S/c24-17(21-13-7-8-14-12(10-13)4-3-9-20-14)6-2-1-5-16-18-15(11-26-16)22-19(25)23-18/h3-4,7-10,15-16,18H,1-2,5-6,11H2,(H,21,24)(H2,22,23,25)/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -3.96609  SlogP: 2.8991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280719  Sterimol/B1: 2.72745  Sterimol/B2: 3.36049  Sterimol/B3: 3.64236
  Sterimol/B4: 7.06673  Sterimol/L: 19.5764 
 
 Surface and Volume Properties
  Accessible surface: 643.075  Positive charged surface: 432.766  Negative charged surface: 204.74  Volume: 344.25
  Hydrophobic surface: 428.97  Hydrophilic surface: 214.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.