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PUBCHEM-ZINC06487592

 MMsINC code: MMs03762439
Type: Neutral
Formula: C12H18N2O5S
SMILES:   S1C(CO)C(O)CC1N1C=C(C(OC)C)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O5S/c1-6(19-2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)20-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t6-,8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=30.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.351 g/mol  logS: -1.60464  SlogP: -0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106894  Sterimol/B1: 2.56192  Sterimol/B2: 3.66558  Sterimol/B3: 4.20137
  Sterimol/B4: 5.23483  Sterimol/L: 14.9654 
 
 Surface and Volume Properties
  Accessible surface: 509.8  Positive charged surface: 369.76  Negative charged surface: 140.04  Volume: 262.625
  Hydrophobic surface: 280.274  Hydrophilic surface: 229.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.