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NANOSIN-ZINC04661741

 MMsINC code: MMs02209146
Type: Neutral
Formula: C19H25NO5S
SMILES:   S1CC(NC(=O)c2ccccc2)C(OC(=O)C)C1CCCCC(OC)=O
InChI:   InChI=1/C19H25NO5S/c1-13(21)25-18-15(20-19(23)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(22)24-2/h3-5,8-9,15-16,18H,6-7,10-12H2,1-2H3,(H,20,23)/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.477 g/mol  logS: -3.98266  SlogP: 2.5655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408002  Sterimol/B1: 2.18313  Sterimol/B2: 3.5993  Sterimol/B3: 3.92382
  Sterimol/B4: 8.20383  Sterimol/L: 22.0498 
 
 Surface and Volume Properties
  Accessible surface: 675.217  Positive charged surface: 452.401  Negative charged surface: 222.817  Volume: 359.25
  Hydrophobic surface: 549.126  Hydrophilic surface: 126.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.