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CHEMDIV-ZINC02910510

 MMsINC code: MMs00889348
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1ccccc1OC)Cc1ccccc1
InChI:   InChI=1/C24H23N3OS/c1-28-19-13-7-6-12-18(19)25-23-22-17-11-5-8-14-20(17)29-24(22)27-21(26-23)15-16-9-3-2-4-10-16/h2-4,6-7,9-10,12-13H,5,8,11,14-15H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=116.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -7.25819  SlogP: 5.91301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080142  Sterimol/B1: 2.53856  Sterimol/B2: 3.82814  Sterimol/B3: 4.07879
  Sterimol/B4: 10.7517  Sterimol/L: 15.1243 
 
 Surface and Volume Properties
  Accessible surface: 652.527  Positive charged surface: 427.275  Negative charged surface: 220.124  Volume: 388.125
  Hydrophobic surface: 617.005  Hydrophilic surface: 35.522
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.