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NCID-ZINC05485908

 MMsINC code: MMs02465399
Type: Neutral
Formula: C26H29N5O3S2
SMILES:   S(CC(=O)Nc1ccc(NS(=O)(=O)C)cc1)c1c2c(nc3c1ccc(N(C)C)c3)cc(N(
C)C)cc2
InChI:   InChI=1/C26H29N5O3S2/c1-30(2)19-10-12-21-23(14-19)28-24-15-20(31(3)4)11-13-22(24)26(21)35-16-25(32)27-17-6-8-18(9-7-17)29-36(5,33)34/h6-15,29H,16H2,1-5H3,(H,27,32)

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Potential Energy
Epot(MMFF94)=154.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.682 g/mol  logS: -6.53073  SlogP: 4.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370331  Sterimol/B1: 2.21363  Sterimol/B2: 3.6515  Sterimol/B3: 4.46195
  Sterimol/B4: 14.3773  Sterimol/L: 21.1829 
 
 Surface and Volume Properties
  Accessible surface: 830.043  Positive charged surface: 568.702  Negative charged surface: 253.497  Volume: 483.25
  Hydrophobic surface: 645.675  Hydrophilic surface: 184.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.