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ENAMINE-ZINC03369095

 MMsINC code: MMs01400611
Type: Ionized
Formula: C20H24N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCCCC1C)-c1ccc(cc1)C
InChI:   InChI=1/C20H23N3OS/c1-13-6-8-15(9-7-13)16-12-25-20-18(16)19(24)21-17(22-20)11-23-10-4-3-5-14(23)2/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,21,22,24)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=44.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -6.01162  SlogP: 2.95422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562453  Sterimol/B1: 2.77227  Sterimol/B2: 4.30225  Sterimol/B3: 4.43076
  Sterimol/B4: 5.68553  Sterimol/L: 18.6459 
 
 Surface and Volume Properties
  Accessible surface: 625.264  Positive charged surface: 408.297  Negative charged surface: 216.967  Volume: 350.5
  Hydrophobic surface: 526.498  Hydrophilic surface: 98.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01400610
ENAMINE-ZINC03369095