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ENAMINE-ZINC03506981

 MMsINC code: MMs01480328
Type: Neutral
Formula: C17H21ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CCC(CC2)C)n1C
InChI:   InChI=1/C17H21ClN4OS/c1-12-7-9-22(10-8-12)15(23)11-24-17-20-19-16(21(17)2)13-3-5-14(18)6-4-13/h3-6,12H,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.901 g/mol  logS: -6.25643  SlogP: 3.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02438  Sterimol/B1: 2.49839  Sterimol/B2: 3.03052  Sterimol/B3: 4.3654
  Sterimol/B4: 5.71409  Sterimol/L: 20.9437 
 
 Surface and Volume Properties
  Accessible surface: 624.827  Positive charged surface: 375.505  Negative charged surface: 249.322  Volume: 335.125
  Hydrophobic surface: 496.225  Hydrophilic surface: 128.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.