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CHEMDIV-ZINC05036642

 MMsINC code: MMs00982294
Type: Neutral
Formula: C21H24ClN3OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C21H24ClN3OS/c1-2-25-17-13-20(22)27-19(17)12-18(25)21(26)23-9-5-10-24-11-8-15-6-3-4-7-16(15)14-24/h3-4,6-7,12-13H,2,5,8-11,14H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=45.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.962 g/mol  logS: -4.91458  SlogP: 5.08707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270247  Sterimol/B1: 2.37502  Sterimol/B2: 3.30685  Sterimol/B3: 3.45955
  Sterimol/B4: 7.8022  Sterimol/L: 20.98 
 
 Surface and Volume Properties
  Accessible surface: 694.076  Positive charged surface: 407.152  Negative charged surface: 286.924  Volume: 380.5
  Hydrophobic surface: 626.669  Hydrophilic surface: 67.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00982295
CHEMDIV-ZINC05036642