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CHEMDIV-ZINC06797030

 MMsINC code: MMs01025519
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S1c2c(cccc2)C(=O)N(c2cccnc12)CC(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H23N3O2S/c1-14-8-10-15(11-9-14)23-19(25)13-24-17-6-4-12-22-20(17)27-18-7-3-2-5-16(18)21(24)26/h2-7,12,14-15H,8-11,13H2,1H3,(H,23,25)/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.66069  SlogP: 3.8879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101336  Sterimol/B1: 3.09886  Sterimol/B2: 4.24066  Sterimol/B3: 5.18551
  Sterimol/B4: 6.66036  Sterimol/L: 17.6699 
 
 Surface and Volume Properties
  Accessible surface: 633.317  Positive charged surface: 415.92  Negative charged surface: 217.398  Volume: 362.25
  Hydrophobic surface: 508.738  Hydrophilic surface: 124.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.