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CHEMDIV-ZINC04673037

 MMsINC code: MMs00941279
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+/m1/s1

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Potential Energy
Epot(MMFF94)=71.8763 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: 0.097672  Sterimol/B1: 2.20288  Sterimol/B2: 3.24144  Sterimol/B3: 7.06418
  Sterimol/B4: 8.04317  Sterimol/L: 16.9037 
 
 Surface and Volume Properties
  Accessible surface: 678.114  Positive charged surface: 368.688  Negative charged surface: 303.396  Volume: 388
  Hydrophobic surface: 589.903  Hydrophilic surface: 88.211
 
 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.