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CHEMSTAR-ZINC04122633

 MMsINC code: MMs01107263
Type: Neutral
Formula: C20H25N3OS
SMILES:   s1c2CC(CCc2c2c1NC(N=C2O)c1cccnc1)C(CC)(C)C
InChI:   InChI=1/C20H25N3OS/c1-4-20(2,3)13-7-8-14-15(10-13)25-19-16(14)18(24)22-17(23-19)12-6-5-9-21-11-12/h5-6,9,11,13,17,23H,4,7-8,10H2,1-3H3,(H,22,24)/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=70.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -5.41476  SlogP: 5.20854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109846  Sterimol/B1: 3.2309  Sterimol/B2: 3.91813  Sterimol/B3: 4.75665
  Sterimol/B4: 6.16418  Sterimol/L: 15.871 
 
 Surface and Volume Properties
  Accessible surface: 586.44  Positive charged surface: 402.779  Negative charged surface: 183.661  Volume: 346.875
  Hydrophobic surface: 434.214  Hydrophilic surface: 152.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.