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NCID-ZINC01678476

 MMsINC code: MMs02313232
Type: Neutral
Formula: C24H23NO2S
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CCC(N)C(O)=O
InChI:   InChI=1/C24H23NO2S/c1-15-17-7-4-5-9-19(17)21(14-28-13-12-22(25)24(26)27)20-11-10-16-6-2-3-8-18(16)23(15)20/h2-11,22H,12-14,25H2,1H3,(H,26,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=154.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -8.34685  SlogP: 5.75622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612132  Sterimol/B1: 3.03233  Sterimol/B2: 3.89385  Sterimol/B3: 5.60554
  Sterimol/B4: 7.48283  Sterimol/L: 16.9814 
 
 Surface and Volume Properties
  Accessible surface: 653.633  Positive charged surface: 362.993  Negative charged surface: 264.115  Volume: 380.375
  Hydrophobic surface: 481.43  Hydrophilic surface: 172.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.