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ENAMINE-ZINC06651436

 MMsINC code: MMs01692226
Type: Neutral
Formula: C21H27N4O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc([nH+]c1)N1CC(=O)NCC1
InChI:   InChI=1/C21H26N4O3S/c26-21-16-24(13-10-22-21)20-7-6-19(15-23-20)29(27,28)25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2,(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=65.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -3.34752  SlogP: 1.08027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134689  Sterimol/B1: 2.29584  Sterimol/B2: 3.37306  Sterimol/B3: 4.79295
  Sterimol/B4: 10.4799  Sterimol/L: 16.3369 
 
 Surface and Volume Properties
  Accessible surface: 667.464  Positive charged surface: 456.868  Negative charged surface: 210.596  Volume: 394.125
  Hydrophobic surface: 485.689  Hydrophilic surface: 181.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01692227
ENAMINE-ZINC06651436