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ENAMINE-ZINC05017119

 MMsINC code: MMs01575058
Type: Neutral
Formula: C17H21ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)NC2CC2)C)n1CCOC
InChI:   InChI=1/C17H21ClN4O2S/c1-11(16(23)19-14-7-8-14)25-17-21-20-15(22(17)9-10-24-2)12-3-5-13(18)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.9 g/mol  logS: -6.11528  SlogP: 3.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033136  Sterimol/B1: 2.54833  Sterimol/B2: 3.27604  Sterimol/B3: 4.66263
  Sterimol/B4: 8.65195  Sterimol/L: 19.9647 
 
 Surface and Volume Properties
  Accessible surface: 661.45  Positive charged surface: 390.796  Negative charged surface: 270.653  Volume: 348.75
  Hydrophobic surface: 491.956  Hydrophilic surface: 169.494
 
 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.