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CHEMDIV-ZINC04598407

 MMsINC code: MMs00938984
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c24-19(21-15-6-4-2-1-3-5-7-15)14-8-10-16(11-9-14)22-20-23-17-12-28(25,26)13-18(17)27-20/h8-11,15,17-18H,1-7,12-13H2,(H,21,24)(H,22,23)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=130.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.78614  SlogP: 3.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477031  Sterimol/B1: 2.63165  Sterimol/B2: 3.62794  Sterimol/B3: 4.247
  Sterimol/B4: 6.9675  Sterimol/L: 19.8993 
 
 Surface and Volume Properties
  Accessible surface: 669.262  Positive charged surface: 414.726  Negative charged surface: 254.535  Volume: 378
  Hydrophobic surface: 496.844  Hydrophilic surface: 172.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.