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PUBCHEM-ZINC02866572

 MMsINC code: MMs02946517
Type: Neutral
Formula: C20H30N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1CCC(CC1)CCCC
InChI:   InChI=1/C20H30N2O2S/c1-2-3-6-13-9-11-14(12-10-13)19(24)22-20-17(18(21)23)15-7-4-5-8-16(15)25-20/h13-14H,2-12H2,1H3,(H2,21,23)(H,22,24)/t13-,14+

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Potential Energy
Epot(MMFF94)=58.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -6.80831  SlogP: 4.66084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123512  Sterimol/B1: 2.49989  Sterimol/B2: 3.32405  Sterimol/B3: 5.74937
  Sterimol/B4: 8.07476  Sterimol/L: 16.7644 
 
 Surface and Volume Properties
  Accessible surface: 638.742  Positive charged surface: 476.421  Negative charged surface: 162.321  Volume: 359
  Hydrophobic surface: 505.595  Hydrophilic surface: 133.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.