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ENAMINE-ZINC05752397

 MMsINC code: MMs01637307
Type: Ionized
Formula: C13H21N5O3S2
SMILES:   S(=O)([O-])(=[NH])c1ccc(NNC(=S)NCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C13H21N5O3S2/c14-23(19,20)12-3-1-11(2-4-12)16-17-13(22)15-5-6-18-7-9-21-10-8-18/h1-4,16H,5-10H2,(H4,14,15,17,19,20,22)

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Potential Energy
Epot(MMFF94)=78.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.475 g/mol  logS: -2.57653  SlogP: -1.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917621  Sterimol/B1: 2.49283  Sterimol/B2: 4.73897  Sterimol/B3: 5.64372
  Sterimol/B4: 5.89765  Sterimol/L: 17.487 
 
 Surface and Volume Properties
  Accessible surface: 604.244  Positive charged surface: 372.264  Negative charged surface: 231.979  Volume: 318.5
  Hydrophobic surface: 345.78  Hydrophilic surface: 258.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs01637305
ENAMINE-ZINC05752397