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CHEMDIV-ZINC05036527

 MMsINC code: MMs00982230
Type: Neutral
Formula: C16H20ClN3O3S
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C16H20ClN3O3S/c1-3-23-16(22)20-6-4-10(5-7-20)18-15(21)12-8-13-11(19(12)2)9-14(17)24-13/h8-10H,3-7H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.18436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.873 g/mol  logS: -3.55893  SlogP: 3.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755391  Sterimol/B1: 2.25029  Sterimol/B2: 4.15725  Sterimol/B3: 4.81409
  Sterimol/B4: 6.45045  Sterimol/L: 20.4224 
 
 Surface and Volume Properties
  Accessible surface: 630.417  Positive charged surface: 387.863  Negative charged surface: 242.554  Volume: 330.375
  Hydrophobic surface: 535.202  Hydrophilic surface: 95.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.