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CHEMDIV-ZINC04673039

 MMsINC code: MMs00941280
Type: Neutral
Formula: C23H23ClN2OS
SMILES:   Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)ccc1
InChI:   InChI=1/C23H23ClN2OS/c1-15-7-2-4-11-20(15)26-23(27)19-14-22(25-21-12-5-3-10-18(19)21)28-17-9-6-8-16(24)13-17/h3,5-6,8-10,12-15,20H,2,4,7,11H2,1H3,(H,26,27)/t15-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -7.68327  SlogP: 6.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632515  Sterimol/B1: 2.29509  Sterimol/B2: 2.52535  Sterimol/B3: 6.46778
  Sterimol/B4: 8.55208  Sterimol/L: 18.67 
 
 Surface and Volume Properties
  Accessible surface: 682.157  Positive charged surface: 372.717  Negative charged surface: 304.312  Volume: 388.875
  Hydrophobic surface: 591.012  Hydrophilic surface: 91.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.