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ENAMINE-ZINC03301646

 MMsINC code: MMs01358905
Type: Neutral
Formula: C24H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CC(=O)N(CCc2ccccc2)C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H29N3O4S/c1-18-8-9-21(16-19(18)2)32(30,31)26-14-12-25(13-15-26)22-17-23(28)27(24(22)29)11-10-20-6-4-3-5-7-20/h3-9,16,22H,10-15,17H2,1-2H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.579 g/mol  logS: -4.60703  SlogP: 1.97991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607206  Sterimol/B1: 3.1844  Sterimol/B2: 4.54589  Sterimol/B3: 5.26681
  Sterimol/B4: 5.69088  Sterimol/L: 21.7871 
 
 Surface and Volume Properties
  Accessible surface: 737.976  Positive charged surface: 443.606  Negative charged surface: 294.371  Volume: 426.375
  Hydrophobic surface: 623.325  Hydrophilic surface: 114.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.