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OTAVA-ZINC01744401

 MMsINC code: MMs02561051
Type: Neutral
Formula: C25H19N7O2S
SMILES:   s1c2c(nc1-c1c3nc(C#N)c(nc3n(CCc3cc(OC)c(OC)cc3)c1N)C#N)cccc2
InChI:   InChI=1/C25H19N7O2S/c1-33-18-8-7-14(11-19(18)34-2)9-10-32-23(28)21(25-31-15-5-3-4-6-20(15)35-25)22-24(32)30-17(13-27)16(12-26)29-22/h3-8,11H,9-10,28H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.54 g/mol  logS: -7.07167  SlogP: 4.55984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109166  Sterimol/B1: 2.58236  Sterimol/B2: 2.60609  Sterimol/B3: 2.90743
  Sterimol/B4: 10.99  Sterimol/L: 21.0641 
 
 Surface and Volume Properties
  Accessible surface: 781.616  Positive charged surface: 475.115  Negative charged surface: 306.501  Volume: 437.125
  Hydrophobic surface: 523.789  Hydrophilic surface: 257.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.