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OTAVA-ZINC05016800

 MMsINC code: MMs02587487
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)\C(=C\c1ccncc1)\C#N
InChI:   InChI=1/C20H19N3O3S/c1-2-26-20(25)17-15-5-3-4-6-16(15)27-19(17)23-18(24)14(12-21)11-13-7-9-22-10-8-13/h7-11H,2-6H2,1H3,(H,23,24)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.75227  SlogP: 3.74422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541097  Sterimol/B1: 2.13591  Sterimol/B2: 2.3875  Sterimol/B3: 4.60145
  Sterimol/B4: 10.4224  Sterimol/L: 15.1908 
 
 Surface and Volume Properties
  Accessible surface: 645.21  Positive charged surface: 433.424  Negative charged surface: 211.786  Volume: 352.5
  Hydrophobic surface: 492.021  Hydrophilic surface: 153.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.