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NCID-ZINC03799793

 MMsINC code: MMs02381028
Type: Neutral
Formula: C9H12N2O3S2
SMILES:   S1CC(N(C1)C(=O)C1NC(=S)CC1)C(O)=O
InChI:   InChI=1/C9H12N2O3S2/c12-8(5-1-2-7(15)10-5)11-4-16-3-6(11)9(13)14/h5-6H,1-4H2,(H,10,15)(H,13,14)/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.338 g/mol  logS: -2.13924  SlogP: 0.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137403  Sterimol/B1: 2.18099  Sterimol/B2: 4.31455  Sterimol/B3: 4.37785
  Sterimol/B4: 4.41401  Sterimol/L: 13.0223 
 
 Surface and Volume Properties
  Accessible surface: 431.59  Positive charged surface: 236.696  Negative charged surface: 194.895  Volume: 214.375
  Hydrophobic surface: 170.031  Hydrophilic surface: 261.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02381029
NCID-ZINC03799793