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NCID-ZINC05614329

 MMsINC code: MMs02480451
Type: Neutral
Formula: C25H18ClN5O2S
SMILES:   Clc1cc2nc3c(cccc3)c(c2cc1)\C=N\c1ccc(S(=O)(=O)Nc2nc(ccn2)C)c
c1
InChI:   InChI=1/C25H18ClN5O2S/c1-16-12-13-27-25(29-16)31-34(32,33)19-9-7-18(8-10-19)28-15-22-20-4-2-3-5-23(20)30-24-14-17(26)6-11-21(22)24/h2-15H,1H3,(H,27,29,31)/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.971 g/mol  logS: -7.95896  SlogP: 5.69122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113943  Sterimol/B1: 2.94349  Sterimol/B2: 5.61991  Sterimol/B3: 7.42926
  Sterimol/B4: 7.81385  Sterimol/L: 18.6691 
 
 Surface and Volume Properties
  Accessible surface: 748.631  Positive charged surface: 378.645  Negative charged surface: 358.347  Volume: 427.625
  Hydrophobic surface: 602.331  Hydrophilic surface: 146.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.