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CHEMDIV-ZINC06749367

 MMsINC code: MMs01012044
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C23H26N4O2S/c1-4-18(22(28)24-15(2)10-11-17-8-6-5-7-9-17)27-23(29)20-14-21-19(12-13-30-21)26(20)16(3)25-27/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,24,28)/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=99.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.1945  SlogP: 4.25617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10148  Sterimol/B1: 2.53561  Sterimol/B2: 3.8953  Sterimol/B3: 6.33541
  Sterimol/B4: 7.54394  Sterimol/L: 21.0761 
 
 Surface and Volume Properties
  Accessible surface: 720.815  Positive charged surface: 399.029  Negative charged surface: 321.786  Volume: 410.625
  Hydrophobic surface: 613.162  Hydrophilic surface: 107.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.