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ANALYTICONDISCOVERY-ZINC05412691

 MMsINC code: MMs00036563
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1cccc1CNC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1
InChI:   InChI=1/C20H25N3O2S/c1-2-15-14-23(20(25)17-5-3-8-21-12-17)9-7-16(15)11-19(24)22-13-18-6-4-10-26-18/h3-6,8,10,12,15-16H,2,7,9,11,13-14H2,1H3,(H,22,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -3.14164  SlogP: 3.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567612  Sterimol/B1: 2.20913  Sterimol/B2: 3.35934  Sterimol/B3: 4.2555
  Sterimol/B4: 6.69186  Sterimol/L: 19.8376 
 
 Surface and Volume Properties
  Accessible surface: 629.968  Positive charged surface: 412.662  Negative charged surface: 217.307  Volume: 358.625
  Hydrophobic surface: 524.317  Hydrophilic surface: 105.651
 
 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.