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CHEMDIV-ZINC04959273

 MMsINC code: MMs00973763
Type: Ionized
Formula: C19H32N4O4S+2
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCC[NH+]1CCOCC1)C
InChI:   InChI=1/C19H30N4O4S/c1-15(17(16-3-2-14-28-16)23-8-12-27-13-9-23)21-19(25)18(24)20-4-5-22-6-10-26-11-7-22/h2-3,14-15,17H,4-13H2,1H3,(H,20,24)(H,21,25)/p+2/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=114.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.555 g/mol  logS: -2.16742  SlogP: -2.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559024  Sterimol/B1: 2.08281  Sterimol/B2: 4.30026  Sterimol/B3: 6.21173
  Sterimol/B4: 6.92044  Sterimol/L: 19.2604 
 
 Surface and Volume Properties
  Accessible surface: 692.597  Positive charged surface: 533.983  Negative charged surface: 158.615  Volume: 400.75
  Hydrophobic surface: 537.651  Hydrophilic surface: 154.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs00973762
CHEMDIV-ZINC04959273