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OTAVA-ZINC05374853

 MMsINC code: MMs02594850
Type: Neutral
Formula: C17H18N2O4S2
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)/b12-8-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -5.13711  SlogP: 2.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555144  Sterimol/B1: 2.25398  Sterimol/B2: 3.039  Sterimol/B3: 4.67587
  Sterimol/B4: 7.64082  Sterimol/L: 18.6558 
 
 Surface and Volume Properties
  Accessible surface: 607.29  Positive charged surface: 317.91  Negative charged surface: 289.38  Volume: 334.25
  Hydrophobic surface: 335.635  Hydrophilic surface: 271.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02594851
OTAVA-ZINC05374853