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ENAMINE-ZINC05752397

 MMsINC code: MMs01637306
Type: Tautomer
Formula: C13H21N5O3S2
SMILES:   S(=O)(=O)(N)c1ccc(NNC(=S)NCCN2CCOCC2)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,(H2,14,19,20)(H2,15,17,22)

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Potential Energy
Epot(MMFF94)=63.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.475 g/mol  logS: -2.57653  SlogP: -0.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255253  Sterimol/B1: 2.67646  Sterimol/B2: 2.74612  Sterimol/B3: 3.53453
  Sterimol/B4: 6.88879  Sterimol/L: 19.2558 
 
 Surface and Volume Properties
  Accessible surface: 610.146  Positive charged surface: 384.013  Negative charged surface: 226.133  Volume: 312.625
  Hydrophobic surface: 357.719  Hydrophilic surface: 252.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs01637305
ENAMINE-ZINC05752397