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IBS-ZINC02291750

 MMsINC code: MMs01825212
Type: Ionized
Formula: C23H33N6O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)
C)C)c(OCC)cc1
InChI:   InChI=1/C23H32N6O4S/c1-7-33-17-9-8-15(34(31,32)29-12-10-27(5)11-13-29)14-16(17)21-24-18-19(22(30)25-21)28(6)26-20(18)23(2,3)4/h8-9,14H,7,10-13H2,1-6H3,(H,24,25,30)/p+1

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Potential Energy
Epot(MMFF94)=70.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.621 g/mol  logS: -3.67451  SlogP: 0.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952635  Sterimol/B1: 2.40502  Sterimol/B2: 2.5115  Sterimol/B3: 7.27526
  Sterimol/B4: 10.0434  Sterimol/L: 18.9565 
 
 Surface and Volume Properties
  Accessible surface: 762.374  Positive charged surface: 570.063  Negative charged surface: 192.311  Volume: 463.75
  Hydrophobic surface: 518.04  Hydrophilic surface: 244.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs01825211
IBS-ZINC02291750