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ENAMINE-ZINC03271935

 MMsINC code: MMs01343087
Type: Neutral
Formula: C24H26ClN4O3S2+
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1sc2c(n1)CC[NH+](C2)Cc1cc
ccc1
InChI:   InChI=1/C24H25ClN4O3S2/c25-19-9-8-18(14-22(19)34(31,32)29-11-4-5-12-29)23(30)27-24-26-20-10-13-28(16-21(20)33-24)15-17-6-2-1-3-7-17/h1-3,6-9,14H,4-5,10-13,15-16H2,(H,26,27,30)/p+1

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Potential Energy
Epot(MMFF94)=36.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.082 g/mol  logS: -6.13114  SlogP: 3.50727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373538  Sterimol/B1: 3.34641  Sterimol/B2: 3.52824  Sterimol/B3: 5.70634
  Sterimol/B4: 6.75791  Sterimol/L: 22.0843 
 
 Surface and Volume Properties
  Accessible surface: 784.971  Positive charged surface: 461.786  Negative charged surface: 323.184  Volume: 459.75
  Hydrophobic surface: 639.095  Hydrophilic surface: 145.876
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01343088
ENAMINE-ZINC03271935