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ENAMINE-ZINC03494114

 MMsINC code: MMs01472832
Type: Neutral
Formula: C16H21ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC(C)C)n1CCOC
InChI:   InChI=1/C16H21ClN4O2S/c1-11(2)18-14(22)10-24-16-20-19-15(21(16)8-9-23-3)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.889 g/mol  logS: -5.89011  SlogP: 3.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030939  Sterimol/B1: 2.19919  Sterimol/B2: 4.92586  Sterimol/B3: 5.2266
  Sterimol/B4: 6.78063  Sterimol/L: 19.9666 
 
 Surface and Volume Properties
  Accessible surface: 642.411  Positive charged surface: 393.42  Negative charged surface: 248.992  Volume: 339.625
  Hydrophobic surface: 484.955  Hydrophilic surface: 157.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.