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OTAVA-ZINC05214231

 MMsINC code: MMs02589207
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+/m1/s1

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Potential Energy
Epot(MMFF94)=92.8372 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: 0.0597495  Sterimol/B1: 2.42015  Sterimol/B2: 3.26121  Sterimol/B3: 5.35135
  Sterimol/B4: 5.71724  Sterimol/L: 18.9701 
 
 Surface and Volume Properties
  Accessible surface: 606.691  Positive charged surface: 294.439  Negative charged surface: 312.252  Volume: 333.25
  Hydrophobic surface: 378.125  Hydrophilic surface: 228.566
 
 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


MMs02589208
OTAVA-ZINC05214231