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OTAVA-ZINC05214232

 MMsINC code: MMs02589209
Type: Neutral
Formula: C18H19NO3S2
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N(C(C(CC)C)C(O)=O)C1=S
InChI:   InChI=1/C18H19NO3S2/c1-3-12(2)15(17(21)22)19-16(20)14(24-18(19)23)11-7-10-13-8-5-4-6-9-13/h4-12,15H,3H2,1-2H3,(H,21,22)/b10-7+,14-11-/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -6.29903  SlogP: 3.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741947  Sterimol/B1: 2.22225  Sterimol/B2: 4.12646  Sterimol/B3: 4.95348
  Sterimol/B4: 7.14452  Sterimol/L: 17.507 
 
 Surface and Volume Properties
  Accessible surface: 603.683  Positive charged surface: 288.125  Negative charged surface: 315.558  Volume: 334.125
  Hydrophobic surface: 371.335  Hydrophilic surface: 232.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02589210
OTAVA-ZINC05214232