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APOLLO-ZINC04285950

 MMsINC code: MMs00058358
Type: Neutral
Formula: C19H16ClN5O4S
SMILES:   Clc1ncccc1NC(O\N=C(\N)/c1cc(ccc1)CS(=O)(=O)c1ncccc1)=O
InChI:   InChI=1/C19H16ClN5O4S/c20-17-15(7-4-10-23-17)24-19(26)29-25-18(21)14-6-3-5-13(11-14)12-30(27,28)16-8-1-2-9-22-16/h1-11H,12H2,(H2,21,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=157.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.887 g/mol  logS: -4.57453  SlogP: 3.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01222  Sterimol/B1: 2.77889  Sterimol/B2: 3.35878  Sterimol/B3: 3.64143
  Sterimol/B4: 7.30526  Sterimol/L: 23.0649 
 
 Surface and Volume Properties
  Accessible surface: 698.605  Positive charged surface: 382.947  Negative charged surface: 315.658  Volume: 374.625
  Hydrophobic surface: 494.186  Hydrophilic surface: 204.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.