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PUBCHEM-ZINC00690153

 MMsINC code: MMs02728370
Type: Ionized
Formula: C24H32N5O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N1CC[NH+](CC1)
CC
InChI:   InChI=1/C24H31N5O3S/c1-3-27-10-12-28(13-11-27)22(31)14-19-16-33-24(25-19)26-21(30)15-29(20-8-9-20)23(32)18-6-4-17(2)5-7-18/h4-7,16,20H,3,8-15H2,1-2H3,(H,25,26,30)/p+1

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Potential Energy
Epot(MMFF94)=98.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.618 g/mol  logS: -4.5232  SlogP: 0.98429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036201  Sterimol/B1: 3.09949  Sterimol/B2: 4.66967  Sterimol/B3: 5.14031
  Sterimol/B4: 7.60025  Sterimol/L: 22.0402 
 
 Surface and Volume Properties
  Accessible surface: 794.49  Positive charged surface: 556.084  Negative charged surface: 238.407  Volume: 459.875
  Hydrophobic surface: 599.773  Hydrophilic surface: 194.717
 
 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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Parent related molecule:


MMs02728369
PUBCHEM-ZINC00690153