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ENAMINE-ZINC03539156

 MMsINC code: MMs01498014
Type: Neutral
Formula: C18H21N4O3S3+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC=1NC(=O)c2c3CCCc3sc2N=1
InChI:   InChI=1/C18H20N4O3S3/c23-17-16-12-3-1-4-13(12)27-18(16)20-14(19-17)11-21-6-8-22(9-7-21)28(24,25)15-5-2-10-26-15/h2,5,10H,1,3-4,6-9,11H2,(H,19,20,23)/p+1

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Potential Energy
Epot(MMFF94)=63.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.589 g/mol  logS: -4.4253  SlogP: 0.66104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704953  Sterimol/B1: 2.43442  Sterimol/B2: 3.13749  Sterimol/B3: 5.24135
  Sterimol/B4: 7.0761  Sterimol/L: 18.8047 
 
 Surface and Volume Properties
  Accessible surface: 664.973  Positive charged surface: 409.34  Negative charged surface: 255.633  Volume: 376.5
  Hydrophobic surface: 512.353  Hydrophilic surface: 152.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01498015
ENAMINE-ZINC03539156