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ENAMINE-ZINC03534748

 MMsINC code: MMs01495637
Type: Neutral
Formula: C17H20ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)NC(=O)NCC)C)n1CC=C
InChI:   InChI=1/C17H20ClN5O2S/c1-4-10-23-14(12-6-8-13(18)9-7-12)21-22-17(23)26-11(3)15(24)20-16(25)19-5-2/h4,6-9,11H,1,5,10H2,2-3H3,(H2,19,20,24,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.899 g/mol  logS: -6.47223  SlogP: 3.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277039  Sterimol/B1: 2.52538  Sterimol/B2: 4.40941  Sterimol/B3: 4.79589
  Sterimol/B4: 5.68501  Sterimol/L: 22.3014 
 
 Surface and Volume Properties
  Accessible surface: 658.102  Positive charged surface: 359.098  Negative charged surface: 299.003  Volume: 356.625
  Hydrophobic surface: 417.378  Hydrophilic surface: 240.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.