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APOLLO-ZINC02155305

 MMsINC code: MMs00050679
Type: Neutral
Formula: C21H13Cl4N5OS
SMILES:   Clc1cc(Cl)ccc1NC(=O)CSc1nc(ccn1)-c1ccc(-n2cnc(Cl)c2Cl)cc1
InChI:   InChI=1/C21H13Cl4N5OS/c22-13-3-6-17(15(23)9-13)28-18(31)10-32-21-26-8-7-16(29-21)12-1-4-14(5-2-12)30-11-27-19(24)20(30)25/h1-9,11H,10H2,(H,28,31)

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Potential Energy
Epot(MMFF94)=107.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.247 g/mol  logS: -10.1843  SlogP: 6.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108027  Sterimol/B1: 2.89432  Sterimol/B2: 3.72034  Sterimol/B3: 4.00723
  Sterimol/B4: 6.24146  Sterimol/L: 25.5893 
 
 Surface and Volume Properties
  Accessible surface: 764.092  Positive charged surface: 302.027  Negative charged surface: 456.53  Volume: 422.375
  Hydrophobic surface: 638.827  Hydrophilic surface: 125.265
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.