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CHEMDIV-ZINC04788073

 MMsINC code: MMs00954636
Type: Neutral
Formula: C25H22ClN3OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCCc2c1cccc2
InChI:   InChI=1/C25H22ClN3OS/c26-24-12-11-23(31-24)21-16-19(18-8-2-3-9-20(18)28-21)25(30)27-13-15-29-14-5-7-17-6-1-4-10-22(17)29/h1-4,6,8-12,16H,5,7,13-15H2,(H,27,30)

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Potential Energy
Epot(MMFF94)=148.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.99 g/mol  logS: -7.29022  SlogP: 5.79927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150898  Sterimol/B1: 2.56706  Sterimol/B2: 3.56918  Sterimol/B3: 6.15833
  Sterimol/B4: 8.98008  Sterimol/L: 17.8642 
 
 Surface and Volume Properties
  Accessible surface: 724.248  Positive charged surface: 379.047  Negative charged surface: 340.566  Volume: 414
  Hydrophobic surface: 661.281  Hydrophilic surface: 62.967
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.