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ANALYTICONDISCOVERY-ZINC03840523

 MMsINC code: MMs00027338
Type: Neutral
Formula: C25H35N3O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1Nc1ccccc1)C)C
InChI:   InChI=1/C25H35N3O3S/c1-15(23(30)26-12-13-31-4)18-10-11-25(3)14-19-21(16(2)20(25)22(18)29)28-24(32-19)27-17-8-6-5-7-9-17/h5-9,15-16,18,20,22,29H,10-14H2,1-4H3,(H,26,30)(H,27,28)/t15-,16-,18-,20+,22-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=133.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.639 g/mol  logS: -5.00948  SlogP: 4.33837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310261  Sterimol/B1: 2.07023  Sterimol/B2: 3.41059  Sterimol/B3: 3.76557
  Sterimol/B4: 7.19896  Sterimol/L: 24.1296 
 
 Surface and Volume Properties
  Accessible surface: 751.96  Positive charged surface: 538.709  Negative charged surface: 213.251  Volume: 447.125
  Hydrophobic surface: 599.252  Hydrophilic surface: 152.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.