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CHEMDIV-ZINC04911430

 MMsINC code: MMs00964846
Type: Neutral
Formula: C25H23N3OS
SMILES:   S(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NC(C)c2ccccc2)ccc1
InChI:   InChI=1/C25H23N3OS/c1-17(18-9-4-3-5-10-18)26-25(29)22-16-24(28-23-14-7-6-13-21(22)23)27-19-11-8-12-20(15-19)30-2/h3-17H,1-2H3,(H,26,29)(H,27,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=104.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -7.16764  SlogP: 6.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366325  Sterimol/B1: 2.15449  Sterimol/B2: 4.92653  Sterimol/B3: 6.0628
  Sterimol/B4: 6.50846  Sterimol/L: 19.7518 
 
 Surface and Volume Properties
  Accessible surface: 703.761  Positive charged surface: 382.341  Negative charged surface: 316.23  Volume: 404.375
  Hydrophobic surface: 588.824  Hydrophilic surface: 114.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.