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OTAVA-ZINC01942845

 MMsINC code: MMs02572063
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1c2N=CN(CC(=O)NCCc3ccccc3)C(=O)c2c(-c2ccc(cc2)C)c1C
InChI:   InChI=1/C24H23N3O2S/c1-16-8-10-19(11-9-16)21-17(2)30-23-22(21)24(29)27(15-26-23)14-20(28)25-13-12-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=76.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.16238  SlogP: 4.50641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736705  Sterimol/B1: 1.98013  Sterimol/B2: 3.17865  Sterimol/B3: 4.94568
  Sterimol/B4: 10.278  Sterimol/L: 18.6115 
 
 Surface and Volume Properties
  Accessible surface: 724.002  Positive charged surface: 430.032  Negative charged surface: 293.97  Volume: 403.75
  Hydrophobic surface: 622.204  Hydrophilic surface: 101.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.