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COMGENEX-ZINC04400783

 MMsINC code: MMs01136190
Type: Neutral
Formula: C16H20ClN5OS
SMILES:   Clc1nc(SCC(=O)NCc2cccnc2)nc(N(CCC)C)c1
InChI:   InChI=1/C16H20ClN5OS/c1-3-7-22(2)14-8-13(17)20-16(21-14)24-11-15(23)19-10-12-5-4-6-18-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.889 g/mol  logS: -4.40641  SlogP: 3.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247847  Sterimol/B1: 3.19198  Sterimol/B2: 3.67437  Sterimol/B3: 3.97521
  Sterimol/B4: 5.91365  Sterimol/L: 20.6607 
 
 Surface and Volume Properties
  Accessible surface: 657.584  Positive charged surface: 430.458  Negative charged surface: 227.126  Volume: 337.125
  Hydrophobic surface: 485.636  Hydrophilic surface: 171.948
 
 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.