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ENAMINE-ZINC06650747

 MMsINC code: MMs01691579
Type: Tautomer
Formula: C12H18N4O4S
SMILES:   S=C1NC(=O)/C(=C\NCCNC(=O)C)/C(=O)N1CCOC
InChI:   InChI=1/C12H18N4O4S/c1-8(17)14-4-3-13-7-9-10(18)15-12(21)16(11(9)19)5-6-20-2/h7,13H,3-6H2,1-2H3,(H,14,17)(H,15,18,21)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.366 g/mol  logS: -2.04675  SlogP: -1.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359285  Sterimol/B1: 3.33795  Sterimol/B2: 3.63895  Sterimol/B3: 4.14475
  Sterimol/B4: 6.03637  Sterimol/L: 17.6582 
 
 Surface and Volume Properties
  Accessible surface: 567.051  Positive charged surface: 390.843  Negative charged surface: 176.209  Volume: 281
  Hydrophobic surface: 343.303  Hydrophilic surface: 223.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01691578
ENAMINE-ZINC06650747