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IFLAB-ZINC04341658

 MMsINC code: MMs02045175
Type: Neutral
Formula: C18H18ClN5O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C18H18ClN5O2S/c19-12-3-5-13(6-4-12)24-17-15(9-23-24)18(22-11-21-17)27-10-16(25)20-8-14-2-1-7-26-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,20,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.894 g/mol  logS: -5.98737  SlogP: 2.8562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164833  Sterimol/B1: 2.89754  Sterimol/B2: 3.58895  Sterimol/B3: 3.66868
  Sterimol/B4: 5.32284  Sterimol/L: 23.3648 
 
 Surface and Volume Properties
  Accessible surface: 676.398  Positive charged surface: 426.333  Negative charged surface: 244.689  Volume: 355.25
  Hydrophobic surface: 523.834  Hydrophilic surface: 152.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.