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PUBCHEM-ZINC05853884

 MMsINC code: MMs03418482
Type: Ionized
Formula: C11H18N5O2S-
SMILES:   S(CCC(=O)[O-])c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C11H19N5O2S/c1-4-12-9-14-10(13-7(2)3)16-11(15-9)19-6-5-8(17)18/h7H,4-6H2,1-3H3,(H,17,18)(H2,12,13,14,15,16)/p-1

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Potential Energy
Epot(MMFF94)=-72.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.364 g/mol  logS: -3.98958  SlogP: 0.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046238  Sterimol/B1: 2.05423  Sterimol/B2: 3.2113  Sterimol/B3: 3.48173
  Sterimol/B4: 9.66492  Sterimol/L: 15.1362 
 
 Surface and Volume Properties
  Accessible surface: 541.199  Positive charged surface: 357.531  Negative charged surface: 183.668  Volume: 263.375
  Hydrophobic surface: 262.316  Hydrophilic surface: 278.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03418481
PUBCHEM-ZINC05853884