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ENAMINE-ZINC06087853

 MMsINC code: MMs01656070
Type: Neutral
Formula: C18H17ClN4O2S
SMILES:   Clc1ncccc1NC(=O)CN1C=Nc2sc3CC(CCc3c2C1=O)C
InChI:   InChI=1/C18H17ClN4O2S/c1-10-4-5-11-13(7-10)26-17-15(11)18(25)23(9-21-17)8-14(24)22-12-3-2-6-20-16(12)19/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,22,24)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.879 g/mol  logS: -5.33462  SlogP: 3.67554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761509  Sterimol/B1: 2.96715  Sterimol/B2: 4.25856  Sterimol/B3: 4.78326
  Sterimol/B4: 6.45434  Sterimol/L: 17.6301 
 
 Surface and Volume Properties
  Accessible surface: 612.272  Positive charged surface: 367.469  Negative charged surface: 244.804  Volume: 337.5
  Hydrophobic surface: 468.592  Hydrophilic surface: 143.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.