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PUBCHEM-ZINC03781855

 MMsINC code: MMs03075931
Type: Neutral
Formula: C12H15NO5S3
SMILES:   S1C2N(C(=O)C2C(O)C)C(C(O)=O)=C1SC1CCS(=O)C1
InChI:   InChI=1/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,10-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=112.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.452 g/mol  logS: -3.00042  SlogP: 0.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632129  Sterimol/B1: 2.35362  Sterimol/B2: 3.89636  Sterimol/B3: 4.47231
  Sterimol/B4: 7.27769  Sterimol/L: 14.9298 
 
 Surface and Volume Properties
  Accessible surface: 520.044  Positive charged surface: 305.636  Negative charged surface: 188.073  Volume: 277.625
  Hydrophobic surface: 250.114  Hydrophilic surface: 269.93
 
 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


MMs03075932
PUBCHEM-ZINC03781855