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IFLAB-ZINC04270469

 MMsINC code: MMs02032572
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C21H24N2O3S/c1-12-8-13(2)19(14(3)9-12)22-27(25,26)17-10-16-6-5-7-23-20(16)18(11-17)15(4)21(23)24/h8-11,15,22H,5-7H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.70896  SlogP: 3.80893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209072  Sterimol/B1: 2.97061  Sterimol/B2: 3.47019  Sterimol/B3: 5.6897
  Sterimol/B4: 7.86049  Sterimol/L: 14.497 
 
 Surface and Volume Properties
  Accessible surface: 599.658  Positive charged surface: 386.43  Negative charged surface: 213.228  Volume: 358.125
  Hydrophobic surface: 476.322  Hydrophilic surface: 123.336
 
 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.