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PUBCHEM-ZINC05851638

 MMsINC code: MMs03417096
Type: Ionized
Formula: C10H18N3O2S-
SMILES:   S1CC2NC(NC2C1CCCCC(=O)[O-])N
InChI:   InChI=1/C10H19N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9-10,12-13H,1-5,11H2,(H,14,15)/p-1/t6-,7-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=-29.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.339 g/mol  logS: -0.28535  SlogP: -1.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581356  Sterimol/B1: 2.44357  Sterimol/B2: 2.45625  Sterimol/B3: 3.77055
  Sterimol/B4: 6.22181  Sterimol/L: 14.8383 
 
 Surface and Volume Properties
  Accessible surface: 461.755  Positive charged surface: 315.395  Negative charged surface: 146.36  Volume: 226.5
  Hydrophobic surface: 221.798  Hydrophilic surface: 239.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03417095
PUBCHEM-ZINC05851638