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CHEMDIV-ZINC06798841

 MMsINC code: MMs01027207
Type: Neutral
Formula: C24H21ClN2OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1[nH]c2c(ccc(c2)C)c1Sc1ccccc1
InChI:   InChI=1/C24H21ClN2OS/c1-16-7-12-20-21(15-16)27-22(23(20)29-19-5-3-2-4-6-19)24(28)26-14-13-17-8-10-18(25)11-9-17/h2-12,15,27H,13-14H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=72.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -7.85667  SlogP: 6.25339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634102  Sterimol/B1: 2.27325  Sterimol/B2: 3.32111  Sterimol/B3: 5.00966
  Sterimol/B4: 11.1511  Sterimol/L: 19.8866 
 
 Surface and Volume Properties
  Accessible surface: 721.307  Positive charged surface: 368.382  Negative charged surface: 350.422  Volume: 397.875
  Hydrophobic surface: 667.004  Hydrophilic surface: 54.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.