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APOLLO-ZINC02155598

 MMsINC code: MMs00050692
Type: Neutral
Formula: C16H15Cl2N5O2S
SMILES:   Clc1c2c(ncc1NC(=O)N=S(=O)(C)c1ccc(Cl)cc1)n(nc2C)C
InChI:   InChI=1/C16H15Cl2N5O2S/c1-9-13-14(18)12(8-19-15(13)23(2)21-9)20-16(24)22-26(3,25)11-6-4-10(17)5-7-11/h4-8H,1-3H3,(H,20,24)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=62.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.301 g/mol  logS: -5.45625  SlogP: 4.73662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832401  Sterimol/B1: 2.55645  Sterimol/B2: 2.82294  Sterimol/B3: 5.41722
  Sterimol/B4: 7.46203  Sterimol/L: 17.7432 
 
 Surface and Volume Properties
  Accessible surface: 633.476  Positive charged surface: 341.072  Negative charged surface: 287.511  Volume: 340.75
  Hydrophobic surface: 546.982  Hydrophilic surface: 86.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  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.