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VITASM-ZINC04748084

 MMsINC code: MMs03964563
Type: Neutral
Formula: C15H17N3OS
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C15H17N3OS/c1-11-4-7-18(8-5-11)15-17-14(19)13(20-15)9-12-3-2-6-16-10-12/h2-3,6,9-11H,4-5,7-8H2,1H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -3.09067  SlogP: 2.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430223  Sterimol/B1: 2.4767  Sterimol/B2: 3.65127  Sterimol/B3: 3.96095
  Sterimol/B4: 4.53743  Sterimol/L: 16.8601 
 
 Surface and Volume Properties
  Accessible surface: 515.044  Positive charged surface: 353.705  Negative charged surface: 161.339  Volume: 274.375
  Hydrophobic surface: 378.985  Hydrophilic surface: 136.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.