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ANALYTICONDISCOVERY-ZINC04222107

MMsINC code: MMs00030559

Type: Neutral
Formula: C29H35N5O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1NC(=O)c1nc
cnc1)C)C
InChI:   InChI=1/C29H35N5O3S/c1-17(27(37)34(4)16-19-8-6-5-7-9-19)20-10-11-29(3)14-22-24(18(2)23(29)25(20)35)32-28(38-22)33-26(36)21-15-30-12-13-31-21/h5-9,12-13,15,17-18,20,23,25,35H,10-11,14,16H2,1-4H3,(H,32,33,36)/t17-,18-,20+,23+,25-,29-/m0/s1

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Potential Energy
Epot(MMFF94)=187.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.697 g/mol  logS: -4.51506  SlogP: 4.79947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751877  Sterimol/B1: 2.24706  Sterimol/B2: 5.23921  Sterimol/B3: 5.3077
  Sterimol/B4: 6.5981  Sterimol/L: 24.2508 
 
 Surface and Volume Properties
  Accessible surface: 809.92  Positive charged surface: 576.279  Negative charged surface: 233.641  Volume: 502.625
  Hydrophobic surface: 620.585  Hydrophilic surface: 189.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.