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OTAVA-ZINC04352831

 MMsINC code: MMs02583707
Type: Neutral
Formula: C26H29N5O6S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N\N=C\c1cc(OC)c(OCC(=O)N3CCOCC3)cc1
)C2=O
InChI:   InChI=1/C26H29N5O6S/c1-35-20-12-17(6-7-19(20)37-15-23(33)30-8-10-36-11-9-30)13-28-29-22(32)14-31-16-27-25-24(26(31)34)18-4-2-3-5-21(18)38-25/h6-7,12-13,16H,2-5,8-11,14-15H2,1H3,(H,29,32)/b28-13+

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Potential Energy
Epot(MMFF94)=144.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.613 g/mol  logS: -5.67409  SlogP: 2.13894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039933  Sterimol/B1: 2.02125  Sterimol/B2: 3.54632  Sterimol/B3: 6.08375
  Sterimol/B4: 11.3156  Sterimol/L: 23.4987 
 
 Surface and Volume Properties
  Accessible surface: 869.487  Positive charged surface: 639.42  Negative charged surface: 230.067  Volume: 484.25
  Hydrophobic surface: 667.268  Hydrophilic surface: 202.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.