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ENAMINE-ZINC03472476

 MMsINC code: MMs01461883
Type: Neutral
Formula: C18H18ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC(C)c2ccccc2)n1N
InChI:   InChI=1/C18H18ClN5OS/c1-12(13-6-3-2-4-7-13)21-16(25)11-26-18-23-22-17(24(18)20)14-8-5-9-15(19)10-14/h2-10,12H,11,20H2,1H3,(H,21,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=83.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.895 g/mol  logS: -7.27408  SlogP: 3.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215012  Sterimol/B1: 2.22433  Sterimol/B2: 2.33434  Sterimol/B3: 4.83641
  Sterimol/B4: 6.35739  Sterimol/L: 20.6539 
 
 Surface and Volume Properties
  Accessible surface: 663.451  Positive charged surface: 327.866  Negative charged surface: 335.585  Volume: 347.625
  Hydrophobic surface: 479.254  Hydrophilic surface: 184.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.