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ENAMINE-ZINC03357637

 MMsINC code: MMs01393810
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cccc1C(N(C)C)CNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H19N3OS/c1-21(2)16(17-8-5-11-23-17)12-19-18(22)15-10-9-13-6-3-4-7-14(13)20-15/h3-11,16H,12H2,1-2H3,(H,19,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.74493  SlogP: 3.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527972  Sterimol/B1: 2.2995  Sterimol/B2: 3.6929  Sterimol/B3: 4.10128
  Sterimol/B4: 7.15876  Sterimol/L: 17.6854 
 
 Surface and Volume Properties
  Accessible surface: 574.127  Positive charged surface: 354.672  Negative charged surface: 214.081  Volume: 314.75
  Hydrophobic surface: 510.635  Hydrophilic surface: 63.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01393811
ENAMINE-ZINC03357637