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OTAVA-ZINC05607128

 MMsINC code: MMs02604404
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2CC(CCc2c2c1N=NN(C(C(=O)Nc1ccccc1OC)C)C2=O)C
InChI:   InChI=1/C20H22N4O3S/c1-11-8-9-13-16(10-11)28-19-17(13)20(26)24(23-22-19)12(2)18(25)21-14-6-4-5-7-15(14)27-3/h4-7,11-12H,8-10H2,1-3H3,(H,21,25)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=105.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.69778  SlogP: 4.36314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466645  Sterimol/B1: 3.21771  Sterimol/B2: 4.9533  Sterimol/B3: 5.30001
  Sterimol/B4: 5.61028  Sterimol/L: 19.5327 
 
 Surface and Volume Properties
  Accessible surface: 655.022  Positive charged surface: 416.903  Negative charged surface: 238.119  Volume: 366.25
  Hydrophobic surface: 553.288  Hydrophilic surface: 101.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.