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IFLAB-ZINC00190352

 MMsINC code: MMs01977025
Type: Neutral
Formula: C20H25N3OS
SMILES:   S1Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CC2CCCCC2)C1
InChI:   InChI=1/C20H25N3OS/c1-14-7-9-16(10-8-14)23-20(17-12-25-13-18(17)22-23)21-19(24)11-15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=110.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -6.45001  SlogP: 5.36922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425464  Sterimol/B1: 2.3986  Sterimol/B2: 3.1371  Sterimol/B3: 3.20381
  Sterimol/B4: 10.1041  Sterimol/L: 16.9721 
 
 Surface and Volume Properties
  Accessible surface: 626.459  Positive charged surface: 410.191  Negative charged surface: 216.268  Volume: 348.375
  Hydrophobic surface: 527.257  Hydrophilic surface: 99.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01977026
IFLAB-ZINC00190352