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COMGENEX-ZINC04366250

 MMsINC code: MMs01132632
Type: Neutral
Formula: C18H21Cl2N3O2S
SMILES:   Clc1cc(-n2c(nnc2SC(CCC)C(OCC)=O)C2CC2)ccc1Cl
InChI:   InChI=1/C18H21Cl2N3O2S/c1-3-5-15(17(24)25-4-2)26-18-22-21-16(11-6-7-11)23(18)12-8-9-13(19)14(20)10-12/h8-11,15H,3-7H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.357 g/mol  logS: -6.86634  SlogP: 5.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134138  Sterimol/B1: 2.24891  Sterimol/B2: 2.88996  Sterimol/B3: 5.95772
  Sterimol/B4: 9.60261  Sterimol/L: 14.8339 
 
 Surface and Volume Properties
  Accessible surface: 691.359  Positive charged surface: 381.584  Negative charged surface: 309.775  Volume: 372.375
  Hydrophobic surface: 543.215  Hydrophilic surface: 148.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.