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IFLAB-ZINC04941629

 MMsINC code: MMs02068792
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC(C)c2ccccc2)C1
InChI:   InChI=1/C21H20N4O2S/c1-14(15-8-4-2-5-9-15)22-20(26)21(27)23-19-17-12-28-13-18(17)24-25(19)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,26)(H,23,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=139.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.56058  SlogP: 4.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793  Sterimol/B1: 2.07873  Sterimol/B2: 5.16194  Sterimol/B3: 5.90724
  Sterimol/B4: 7.85213  Sterimol/L: 16.6045 
 
 Surface and Volume Properties
  Accessible surface: 665.788  Positive charged surface: 368.063  Negative charged surface: 297.724  Volume: 365.5
  Hydrophobic surface: 504.915  Hydrophilic surface: 160.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.