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OTAVA-ZINC06142341

 MMsINC code: MMs02605300
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CCCCCN2C(=O)c3c4c(cccc4ccc3)C2=O)CC1
InChI:   InChI=1/C22H24N2O5S/c25-19(23-16-11-13-30(28,29)14-16)10-2-1-3-12-24-21(26)17-8-4-6-15-7-5-9-18(20(15)17)22(24)27/h4-9,16H,1-3,10-14H2,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.93419  SlogP: 2.2995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408178  Sterimol/B1: 2.64702  Sterimol/B2: 2.80711  Sterimol/B3: 5.34658
  Sterimol/B4: 7.16186  Sterimol/L: 21.4084 
 
 Surface and Volume Properties
  Accessible surface: 703.203  Positive charged surface: 415.555  Negative charged surface: 276.576  Volume: 386.625
  Hydrophobic surface: 523.228  Hydrophilic surface: 179.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.