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CHEMDIV-ZINC06739138

 MMsINC code: MMs01007522
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NC1CCCCC1C)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-13-4-2-3-5-16(13)22-19(24)10-14-6-8-15(9-7-14)21-20-23-17-11-28(25,26)12-18(17)27-20/h6-9,13,16-18H,2-5,10-12H2,1H3,(H,21,23)(H,22,24)/t13-,16+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=74.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.01894  SlogP: 2.60427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037644  Sterimol/B1: 2.82122  Sterimol/B2: 3.25164  Sterimol/B3: 4.22901
  Sterimol/B4: 6.59975  Sterimol/L: 20.3366 
 
 Surface and Volume Properties
  Accessible surface: 681.372  Positive charged surface: 437.529  Negative charged surface: 243.842  Volume: 383.625
  Hydrophobic surface: 497.462  Hydrophilic surface: 183.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.