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OTAVA-ZINC00958423

 MMsINC code: MMs02558344
Type: Neutral
Formula: C23H27N3O4S
SMILES:   s1c2N=CN(C(C(OC(CC)C)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H27N3O4S/c1-7-14(4)30-23(29)16(6)26-11-24-21-18(22(26)28)15(5)19(31-21)20(27)25-17-9-8-12(2)10-13(17)3/h8-11,14,16H,7H2,1-6H3,(H,25,27)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -6.45609  SlogP: 4.77146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040171  Sterimol/B1: 3.61373  Sterimol/B2: 3.86065  Sterimol/B3: 5.28802
  Sterimol/B4: 5.41981  Sterimol/L: 23.0502 
 
 Surface and Volume Properties
  Accessible surface: 740.681  Positive charged surface: 445.932  Negative charged surface: 294.749  Volume: 418.375
  Hydrophobic surface: 585.308  Hydrophilic surface: 155.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.