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ENAMINE-ZINC04485663

 MMsINC code: MMs01541998
Type: Neutral
Formula: C18H17ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1nc2c(n1CC=C)cccc2)C
InChI:   InChI=1/C18H17ClN4OS/c1-3-10-23-15-7-5-4-6-14(15)21-18(23)25-12(2)17(24)22-16-9-8-13(19)11-20-16/h3-9,11-12H,1,10H2,2H3,(H,20,22,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=66.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -5.92901  SlogP: 4.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027852  Sterimol/B1: 2.19944  Sterimol/B2: 4.35871  Sterimol/B3: 4.38724
  Sterimol/B4: 6.44334  Sterimol/L: 19.3832 
 
 Surface and Volume Properties
  Accessible surface: 630.479  Positive charged surface: 341.327  Negative charged surface: 289.152  Volume: 340.375
  Hydrophobic surface: 469.756  Hydrophilic surface: 160.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.