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COMGENEX-ZINC04706483

 MMsINC code: MMs01153133
Type: Neutral
Formula: C19H24ClN3O2S
SMILES:   ClC(C(=O)N1CCN(CC1C)C(=O)c1n(c2sccc2c1)C\C=C/C)C
InChI:   InChI=1/C19H24ClN3O2S/c1-4-5-7-23-16(11-15-6-10-26-19(15)23)18(25)21-8-9-22(13(2)12-21)17(24)14(3)20/h4-6,10-11,13-14H,7-9,12H2,1-3H3/b5-4-/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=138.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.939 g/mol  logS: -4.64185  SlogP: 4.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752715  Sterimol/B1: 2.14199  Sterimol/B2: 2.86953  Sterimol/B3: 4.49937
  Sterimol/B4: 8.60215  Sterimol/L: 16.4386 
 
 Surface and Volume Properties
  Accessible surface: 624.109  Positive charged surface: 334  Negative charged surface: 283.991  Volume: 366.125
  Hydrophobic surface: 443.634  Hydrophilic surface: 180.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.