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NCID-ZINC04706616

 MMsINC code: MMs02395178
Type: Neutral
Formula: C10H14N2O4S
SMILES:   SCC1OC(N2C=C(C)C(=O)NC2=O)CC1O
InChI:   InChI=1/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -1.48391  SlogP: -0.1523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0981176  Sterimol/B1: 2.68709  Sterimol/B2: 3.34305  Sterimol/B3: 3.67072
  Sterimol/B4: 6.7245  Sterimol/L: 12.3748 
 
 Surface and Volume Properties
  Accessible surface: 449.741  Positive charged surface: 285.062  Negative charged surface: 164.679  Volume: 221.75
  Hydrophobic surface: 244.021  Hydrophilic surface: 205.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.