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ENAMINE-ZINC06650972

 MMsINC code: MMs01691812
Type: Neutral
Formula: C11H16N4O4S
SMILES:   S=C1NC(=O)/C(=C/NCC(=O)NC)/C(=O)N1CCOC
InChI:   InChI=1/C11H16N4O4S/c1-12-8(16)6-13-5-7-9(17)14-11(20)15(10(7)18)3-4-19-2/h5,13H,3-4,6H2,1-2H3,(H,12,16)(H,14,17,20)/b7-5-

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Potential Energy
Epot(MMFF94)=42.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.339 g/mol  logS: -2.03939  SlogP: -1.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685351  Sterimol/B1: 3.21948  Sterimol/B2: 3.92163  Sterimol/B3: 4.04763
  Sterimol/B4: 7.07314  Sterimol/L: 15.6623 
 
 Surface and Volume Properties
  Accessible surface: 533.475  Positive charged surface: 389.984  Negative charged surface: 143.491  Volume: 262
  Hydrophobic surface: 311.425  Hydrophilic surface: 222.05
 
 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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Ions/Tautomers related molecules


MMs01691813
ENAMINE-ZINC06650972