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SIAL-ZINC02170604

 MMsINC code: MMs03914080
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(O)(=O)(=O)CCCNc1ccccc1
InChI:   InChI=1/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.40366  SlogP: 0.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023909  Sterimol/B1: 3.046  Sterimol/B2: 3.04815  Sterimol/B3: 3.47756
  Sterimol/B4: 4.30106  Sterimol/L: 14.8994 
 
 Surface and Volume Properties
  Accessible surface: 423.765  Positive charged surface: 232.408  Negative charged surface: 191.357  Volume: 192.125
  Hydrophobic surface: 281.971  Hydrophilic surface: 141.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03914081
SIAL-ZINC02170604