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NCID-ZINC05983991

 MMsINC code: MMs02514109
Type: Neutral
Formula: C25H25N5O3S
SMILES:   S1(=O)(=O)N=C(NCCc2c3c([nH]c2)cccc3)N(c2c1cncc2)c1cc(OC(C)C)
ccc1
InChI:   InChI=1/C25H25N5O3S/c1-17(2)33-20-7-5-6-19(14-20)30-23-11-12-26-16-24(23)34(31,32)29-25(30)27-13-10-18-15-28-22-9-4-3-8-21(18)22/h3-9,11-12,14-17,28H,10,13H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.573 g/mol  logS: -5.20821  SlogP: 4.37877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963223  Sterimol/B1: 3.82812  Sterimol/B2: 4.57732  Sterimol/B3: 5.24801
  Sterimol/B4: 10.3574  Sterimol/L: 18.4005 
 
 Surface and Volume Properties
  Accessible surface: 766.317  Positive charged surface: 467.376  Negative charged surface: 293.507  Volume: 438.125
  Hydrophobic surface: 567.259  Hydrophilic surface: 199.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.