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ENAMINE-ZINC03234032

 MMsINC code: MMs01320678
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCN(C)C
InChI:   InChI=1/C18H19N3OS/c1-21(2)10-9-19-18(22)14-12-16(17-8-5-11-23-17)20-15-7-4-3-6-13(14)15/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.03517  SlogP: 3.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183085  Sterimol/B1: 2.39207  Sterimol/B2: 3.69018  Sterimol/B3: 5.96235
  Sterimol/B4: 8.00046  Sterimol/L: 15.451 
 
 Surface and Volume Properties
  Accessible surface: 591.221  Positive charged surface: 373.413  Negative charged surface: 212.399  Volume: 315.5
  Hydrophobic surface: 533.417  Hydrophilic surface: 57.804
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01320679
ENAMINE-ZINC03234032