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ANALYTICONDISCOVERY-ZINC04147445

 MMsINC code: MMs00029010
Type: Neutral
Formula: C29H29N5O4S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)C(=O)c2cccnc2)C1=O)c1c2c(cc
c1)c(N(C)C)ccc2
InChI:   InChI=1/C29H29N5O4S/c1-32(2)26-9-3-8-23-22(26)7-4-10-27(23)39(37,38)31-24-11-12-25-21-14-19(17-34(25)29(24)36)16-33(18-21)28(35)20-6-5-13-30-15-20/h3-13,15,19,21,31H,14,16-18H2,1-2H3/t19-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=208.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.648 g/mol  logS: -5.29491  SlogP: 2.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13167  Sterimol/B1: 2.40179  Sterimol/B2: 3.74163  Sterimol/B3: 7.00199
  Sterimol/B4: 7.2277  Sterimol/L: 19.1555 
 
 Surface and Volume Properties
  Accessible surface: 763.637  Positive charged surface: 518.955  Negative charged surface: 237.74  Volume: 490.25
  Hydrophobic surface: 624.449  Hydrophilic surface: 139.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.