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OTAVA-ZINC02887971

 MMsINC code: MMs02580782
Type: Neutral
Formula: C21H23N3O5S
SMILES:   s1c2N=CN(CC(OCCOC)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H23N3O5S/c1-12-5-6-15(13(2)9-12)23-19(26)18-14(3)17-20(30-18)22-11-24(21(17)27)10-16(25)29-8-7-28-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=89.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -5.41533  SlogP: 3.23086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032025  Sterimol/B1: 2.73916  Sterimol/B2: 3.0511  Sterimol/B3: 4.36222
  Sterimol/B4: 5.82885  Sterimol/L: 23.9311 
 
 Surface and Volume Properties
  Accessible surface: 735.453  Positive charged surface: 487.78  Negative charged surface: 247.674  Volume: 389
  Hydrophobic surface: 599.376  Hydrophilic surface: 136.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.