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NCID-ZINC05808725

 MMsINC code: MMs02498751
Type: Ionized
Formula: C15H23N7O3S2+2
SMILES:   s1cc(nc1NC(=O)c1nc(sc1)NC(=O)CCC[NH3+])C(=O)NCCC[NH3+]
InChI:   InChI=1/C15H21N7O3S2/c16-4-1-3-11(23)21-14-20-10(8-26-14)13(25)22-15-19-9(7-27-15)12(24)18-6-2-5-17/h7-8H,1-6,16-17H2,(H,18,24)(H,19,22,25)(H,20,21,23)/p+2

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Potential Energy
Epot(MMFF94)=-0.338912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.527 g/mol  logS: -2.57107  SlogP: -0.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821945  Sterimol/B1: 2.37404  Sterimol/B2: 2.52273  Sterimol/B3: 2.56739
  Sterimol/B4: 11.2688  Sterimol/L: 19.1019 
 
 Surface and Volume Properties
  Accessible surface: 732.185  Positive charged surface: 514.842  Negative charged surface: 217.343  Volume: 366.875
  Hydrophobic surface: 378.899  Hydrophilic surface: 353.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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:


MMs02498750
NCID-ZINC05808725