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IBS-ZINC02287020

 MMsINC code: MMs01824170
Type: Neutral
Formula: C27H37N5O4S
SMILES:   S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C
CC)C)c(OCC)cc1
InChI:   InChI=1/C27H37N5O4S/c1-7-9-20-22-23(31(6)30-20)25(33)29-24(28-22)19-12-18(10-11-21(19)36-8-2)37(34,35)32-16-27(5)14-17(32)13-26(3,4)15-27/h10-12,17H,7-9,13-16H2,1-6H3,(H,28,29,33)/t17-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=97.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.69 g/mol  logS: -6.17715  SlogP: 4.54147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750094  Sterimol/B1: 3.24973  Sterimol/B2: 4.26649  Sterimol/B3: 6.10144
  Sterimol/B4: 8.66412  Sterimol/L: 19.6356 
 
 Surface and Volume Properties
  Accessible surface: 777.618  Positive charged surface: 548.299  Negative charged surface: 229.319  Volume: 499.625
  Hydrophobic surface: 559.926  Hydrophilic surface: 217.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.