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IBS-ZINC02314083

 MMsINC code: MMs01830164
Type: Ionized
Formula: C21H27N4O2S+
SMILES:   S1\C(=C\c2ccccc2OCCCC)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C21H26N4O2S/c1-2-3-15-27-18-8-5-4-7-17(18)16-19-20(26)23-21(28-19)25-13-11-24(12-14-25)10-6-9-22/h4-5,7-8,16H,2-3,6,10-15H2,1H3/p+1/b19-16+

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Potential Energy
Epot(MMFF94)=80.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -4.45565  SlogP: 1.94998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445875  Sterimol/B1: 2.09811  Sterimol/B2: 3.8536  Sterimol/B3: 3.9534
  Sterimol/B4: 11.2679  Sterimol/L: 20.4836 
 
 Surface and Volume Properties
  Accessible surface: 724.13  Positive charged surface: 513.456  Negative charged surface: 210.674  Volume: 396.625
  Hydrophobic surface: 497.426  Hydrophilic surface: 226.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs01830163
IBS-ZINC02314083