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OTAVA-ZINC05552006

 MMsINC code: MMs02600780
Type: Ionized
Formula: C20H18NO3S2-
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(CC(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C20H19NO3S2/c1-12(2)10-16(19(23)24)21-18(22)17(26-20(21)25)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12,16H,10H2,1-2H3,(H,23,24)/p-1/b17-11-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -7.93154  SlogP: 3.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692183  Sterimol/B1: 2.55121  Sterimol/B2: 3.408  Sterimol/B3: 6.29737
  Sterimol/B4: 7.24352  Sterimol/L: 15.2889 
 
 Surface and Volume Properties
  Accessible surface: 615.848  Positive charged surface: 289.148  Negative charged surface: 317.155  Volume: 354.875
  Hydrophobic surface: 395.757  Hydrophilic surface: 220.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02600779
OTAVA-ZINC05552006