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CHEMDIV-ZINC02958993

 MMsINC code: MMs00898406
Type: Ionized
Formula: C22H31N4O3S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CC[NH+](CC1)C1CCCCC1)CS(=O)(=O)C
2
InChI:   InChI=1/C22H30N4O3S2/c27-21(26-12-10-25(11-13-26)18-4-2-1-3-5-18)16-6-8-17(9-7-16)23-22-24-19-14-31(28,29)15-20(19)30-22/h6-9,18-20H,1-5,10-15H2,(H,23,24)/p+1/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=81.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.647 g/mol  logS: -4.67205  SlogP: 1.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708007  Sterimol/B1: 3.06088  Sterimol/B2: 3.18956  Sterimol/B3: 4.98681
  Sterimol/B4: 8.9174  Sterimol/L: 18.1612 
 
 Surface and Volume Properties
  Accessible surface: 734.224  Positive charged surface: 496.944  Negative charged surface: 237.28  Volume: 428.125
  Hydrophobic surface: 543.44  Hydrophilic surface: 190.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00898405
CHEMDIV-ZINC02958993