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ENAMINE-ZINC03441017

 MMsINC code: MMs01444085
Type: Neutral
Formula: C25H24ClN3O4S
SMILES:   Clc1ccc(NC(=O)c2c3CCCCc3sc2NC(=O)CN2C(=O)C3C(CC=CC3)C2=O)cc1
InChI:   InChI=1/C25H24ClN3O4S/c26-14-9-11-15(12-10-14)27-22(31)21-18-7-3-4-8-19(18)34-23(21)28-20(30)13-29-24(32)16-5-1-2-6-17(16)25(29)33/h1-2,9-12,16-17H,3-8,13H2,(H,27,31)(H,28,30)/t16-,17+

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Potential Energy
Epot(MMFF94)=85.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.003 g/mol  logS: -5.87926  SlogP: 4.42224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558899  Sterimol/B1: 2.61883  Sterimol/B2: 5.21928  Sterimol/B3: 5.57735
  Sterimol/B4: 10.5724  Sterimol/L: 17.5456 
 
 Surface and Volume Properties
  Accessible surface: 769.052  Positive charged surface: 443.826  Negative charged surface: 325.227  Volume: 435.75
  Hydrophobic surface: 606.24  Hydrophilic surface: 162.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.