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PUBCHEM-ZINC02769112

 MMsINC code: MMs02920952
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1n(ncc1)C)CC
InChI:   InChI=1/C18H23N3O3S/c1-4-11-6-7-12-14(10-11)25-17(15(12)18(23)24-5-2)20-16(22)13-8-9-19-21(13)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.63104  SlogP: 3.78464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515923  Sterimol/B1: 2.45792  Sterimol/B2: 3.74663  Sterimol/B3: 4.7071
  Sterimol/B4: 9.63503  Sterimol/L: 16.9905 
 
 Surface and Volume Properties
  Accessible surface: 637.972  Positive charged surface: 449.364  Negative charged surface: 188.608  Volume: 340.875
  Hydrophobic surface: 509.159  Hydrophilic surface: 128.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.