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NCID-ZINC01630129

 MMsINC code: MMs02275440
Type: Neutral
Formula: C18H14N2OS
SMILES:   S1C2Oc3c(cc(cc3)C)-c3n(nc(c23)-c2c1cccc2)C
InChI:   InChI=1/C18H14N2OS/c1-10-7-8-13-12(9-10)17-15-16(19-20(17)2)11-5-3-4-6-14(11)22-18(15)21-13/h3-9,18H,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=90.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -6.20296  SlogP: 5.01392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013229  Sterimol/B1: 2.59206  Sterimol/B2: 3.04408  Sterimol/B3: 5.07855
  Sterimol/B4: 5.21206  Sterimol/L: 15.9563 
 
 Surface and Volume Properties
  Accessible surface: 517.732  Positive charged surface: 301.928  Negative charged surface: 215.804  Volume: 284.625
  Hydrophobic surface: 440.389  Hydrophilic surface: 77.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.