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COMGENEX-ZINC04379062

 MMsINC code: MMs01134791
Type: Neutral
Formula: C18H24ClN5OS
SMILES:   Clc1nc(SCC(=O)NCc2cccnc2)nc(N(CCC)CCC)c1
InChI:   InChI=1/C18H24ClN5OS/c1-3-8-24(9-4-2)16-10-15(19)22-18(23-16)26-13-17(25)21-12-14-6-5-7-20-11-14/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=19.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.943 g/mol  logS: -4.93539  SlogP: 3.8263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263916  Sterimol/B1: 2.95884  Sterimol/B2: 3.22745  Sterimol/B3: 3.79428
  Sterimol/B4: 8.65119  Sterimol/L: 20.6872 
 
 Surface and Volume Properties
  Accessible surface: 713.472  Positive charged surface: 459.679  Negative charged surface: 253.793  Volume: 373.75
  Hydrophobic surface: 521.84  Hydrophilic surface: 191.632
 
 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.