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CHEMDIV-ZINC02911686

 MMsINC code: MMs00889550
Type: Neutral
Formula: C24H23ClN6O2S
SMILES:   Clc1cc(NC(=O)c2sc3ncnc(N4CCN(CC4)c4ncccc4)c3c2C)ccc1OC
InChI:   InChI=1/C24H23ClN6O2S/c1-15-20-22(31-11-9-30(10-12-31)19-5-3-4-8-26-19)27-14-28-24(20)34-21(15)23(32)29-16-6-7-18(33-2)17(25)13-16/h3-8,13-14H,9-12H2,1-2H3,(H,29,32)

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Potential Energy
Epot(MMFF94)=215.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.007 g/mol  logS: -6.7831  SlogP: 4.63562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384655  Sterimol/B1: 3.51457  Sterimol/B2: 3.77883  Sterimol/B3: 6.0845
  Sterimol/B4: 7.27542  Sterimol/L: 20.8315 
 
 Surface and Volume Properties
  Accessible surface: 756.34  Positive charged surface: 485.418  Negative charged surface: 266.976  Volume: 441.625
  Hydrophobic surface: 623.663  Hydrophilic surface: 132.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.