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ENAMINE-ZINC03314460

 MMsINC code: MMs01366018
Type: Neutral
Formula: C21H22ClN5S
SMILES:   Clc1ccccc1Cn1nc(C)c(\C=N\NC(=S)NCc2ccccc2)c1C
InChI:   InChI=1/C21H22ClN5S/c1-15-19(13-24-25-21(28)23-12-17-8-4-3-5-9-17)16(2)27(26-15)14-18-10-6-7-11-20(18)22/h3-11,13H,12,14H2,1-2H3,(H2,23,25,28)/b24-13+

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Potential Energy
Epot(MMFF94)=83.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.961 g/mol  logS: -5.87346  SlogP: 4.73264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726588  Sterimol/B1: 3.16007  Sterimol/B2: 4.67462  Sterimol/B3: 4.81593
  Sterimol/B4: 6.9873  Sterimol/L: 16.6815 
 
 Surface and Volume Properties
  Accessible surface: 693.482  Positive charged surface: 383.317  Negative charged surface: 310.165  Volume: 391.625
  Hydrophobic surface: 552.309  Hydrophilic surface: 141.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.