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OTAVA-ZINC05374853

 MMsINC code: MMs02594851
Type: Ionized
Formula: C17H17N2O4S2-
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C17H18N2O4S2/c1-10(2)14(16(22)23)18-13(20)9-19-15(21)12(25-17(19)24)8-11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,18,20)(H,22,23)/p-1/b12-8-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -5.39756  SlogP: 0.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497558  Sterimol/B1: 2.50791  Sterimol/B2: 3.06264  Sterimol/B3: 4.91596
  Sterimol/B4: 7.6396  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 619.586  Positive charged surface: 306.752  Negative charged surface: 312.834  Volume: 337.125
  Hydrophobic surface: 343.384  Hydrophilic surface: 276.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02594850
OTAVA-ZINC05374853