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ENAMINE-ZINC06550806

 MMsINC code: MMs01671342
Type: Tautomer
Formula: C10H14N4O4S
SMILES:   S=C1NC(=O)/C(=C/NCC(=O)N)/C(=O)N1CCOC
InChI:   InChI=1/C10H14N4O4S/c1-18-3-2-14-9(17)6(4-12-5-7(11)15)8(16)13-10(14)19/h4,12H,2-3,5H2,1H3,(H2,11,15)(H,13,16,19)/b6-4+

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Potential Energy
Epot(MMFF94)=46.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.312 g/mol  logS: -2.14538  SlogP: -2.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745773  Sterimol/B1: 2.08359  Sterimol/B2: 3.23938  Sterimol/B3: 4.97712
  Sterimol/B4: 5.40202  Sterimol/L: 15.8626 
 
 Surface and Volume Properties
  Accessible surface: 491.972  Positive charged surface: 337.75  Negative charged surface: 154.222  Volume: 242.75
  Hydrophobic surface: 221.391  Hydrophilic surface: 270.581
 
 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:


MMs01671341
ENAMINE-ZINC06550806