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ENAMINE-ZINC03357638

 MMsINC code: MMs01393812
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.467 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: 0.0543269  Sterimol/B1: 2.17471  Sterimol/B2: 3.96604  Sterimol/B3: 5.43134
  Sterimol/B4: 5.71959  Sterimol/L: 17.661 
 
 Surface and Volume Properties
  Accessible surface: 575.989  Positive charged surface: 356.064  Negative charged surface: 214.776  Volume: 313.75
  Hydrophobic surface: 515.182  Hydrophilic surface: 60.807
 
 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


MMs01393813
ENAMINE-ZINC03357638