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ENAMINE-ZINC06566263

 MMsINC code: MMs01675278
Type: Ionized
Formula: C17H21N4O2S+
SMILES:   S(CC[NH2+]CCO)c1nnc(n1Cc1ccccc1)-c1occc1
InChI:   InChI=1/C17H20N4O2S/c22-10-8-18-9-12-24-17-20-19-16(15-7-4-11-23-15)21(17)13-14-5-2-1-3-6-14/h1-7,11,18,22H,8-10,12-13H2/p+1

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Potential Energy
Epot(MMFF94)=38.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -5.06155  SlogP: 1.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403317  Sterimol/B1: 2.33298  Sterimol/B2: 2.53236  Sterimol/B3: 4.34422
  Sterimol/B4: 9.56203  Sterimol/L: 17.3234 
 
 Surface and Volume Properties
  Accessible surface: 627.033  Positive charged surface: 409.968  Negative charged surface: 217.064  Volume: 334.5
  Hydrophobic surface: 481.881  Hydrophilic surface: 145.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01675277
ENAMINE-ZINC06566263