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PUBCHEM-ZINC06358278

 MMsINC code: MMs03684666
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1c2c(CCN(C2)C(C)C)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21N3OS/c1-14(2)25-10-9-18-19(12-23)22(27-20(18)13-25)24-21(26)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,14H,9-10,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -6.41135  SlogP: 5.05815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172847  Sterimol/B1: 2.50538  Sterimol/B2: 2.73094  Sterimol/B3: 4.5805
  Sterimol/B4: 7.90532  Sterimol/L: 19.9061 
 
 Surface and Volume Properties
  Accessible surface: 639.351  Positive charged surface: 367.324  Negative charged surface: 261.685  Volume: 363
  Hydrophobic surface: 495.845  Hydrophilic surface: 143.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03684667
PUBCHEM-ZINC06358278