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OTAVA-ZINC05374972

 MMsINC code: MMs02594986
Type: Neutral
Formula: C18H18N2O4S2
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CCC(=O)NC(C(O)=O)C)C1=S
InChI:   InChI=1/C18H18N2O4S2/c1-12(17(23)24)19-15(21)10-11-20-16(22)14(26-18(20)25)9-5-8-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,19,21)(H,23,24)/b8-5+,14-9+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -5.43476  SlogP: 2.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308312  Sterimol/B1: 2.90067  Sterimol/B2: 3.02038  Sterimol/B3: 4.26271
  Sterimol/B4: 9.58017  Sterimol/L: 19.2493 
 
 Surface and Volume Properties
  Accessible surface: 659.015  Positive charged surface: 322.916  Negative charged surface: 336.1  Volume: 349.75
  Hydrophobic surface: 372.086  Hydrophilic surface: 286.929
 
 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


MMs02594987
OTAVA-ZINC05374972