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CHEMDIV-ZINC06749487

 MMsINC code: MMs01012196
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC2CCCc3c2cccc3)cc1C
InChI:   InChI=1/C21H20N4O2S/c1-13-9-17-19(28-13)10-18-21(27)25(22-12-24(17)18)11-20(26)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,9-10,12,16H,4,6,8,11H2,1H3,(H,23,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=94.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.17824  SlogP: 3.54769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402994  Sterimol/B1: 2.85947  Sterimol/B2: 4.38884  Sterimol/B3: 4.83032
  Sterimol/B4: 6.19102  Sterimol/L: 19.1051 
 
 Surface and Volume Properties
  Accessible surface: 648.357  Positive charged surface: 382.832  Negative charged surface: 265.525  Volume: 361.5
  Hydrophobic surface: 532.543  Hydrophilic surface: 115.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.