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ANALYTICONDISCOVERY-ZINC03840985

 MMsINC code: MMs00027808
Type: Neutral
Formula: C27H39N5O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCN(CC3)C)C)C(c2nc1NC(=O)c1n(cc
c1)C)C)C
InChI:   InChI=1/C27H39N5O3S/c1-16(25(35)32-13-11-30(4)12-14-32)18-8-9-27(3)15-20-22(17(2)21(27)23(18)33)28-26(36-20)29-24(34)19-7-6-10-31(19)5/h6-7,10,16-18,21,23,33H,8-9,11-15H2,1-5H3,(H,28,29,34)/t16-,17-,18+,21+,23-,27+/m0/s1

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Potential Energy
Epot(MMFF94)=160.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.707 g/mol  logS: -3.6474  SlogP: 3.55617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565646  Sterimol/B1: 2.07855  Sterimol/B2: 5.11903  Sterimol/B3: 5.77703
  Sterimol/B4: 6.73658  Sterimol/L: 23.9068 
 
 Surface and Volume Properties
  Accessible surface: 791.248  Positive charged surface: 586.059  Negative charged surface: 205.189  Volume: 493.5
  Hydrophobic surface: 613.624  Hydrophilic surface: 177.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00027809
ANALYTICONDISCOVERY-ZINC03840985