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ENAMINE-ZINC06086268

 MMsINC code: MMs01655127
Type: Neutral
Formula: C18H25N3OS
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)C=1NCC(CN=1)(C)C
InChI:   InChI=1/C18H25N3OS/c1-18(2)11-19-17(20-12-18)23-10-16(22)21-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=43.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.5012  SlogP: 2.99427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486318  Sterimol/B1: 2.77544  Sterimol/B2: 3.96415  Sterimol/B3: 4.66367
  Sterimol/B4: 5.99566  Sterimol/L: 17.734 
 
 Surface and Volume Properties
  Accessible surface: 597.859  Positive charged surface: 421.442  Negative charged surface: 176.418  Volume: 331.375
  Hydrophobic surface: 456.21  Hydrophilic surface: 141.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.