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ASINEX-ZINC01354730

 MMsINC code: MMs00243875
Type: Neutral
Formula: C31H29N5O3S2
SMILES:   s1c(C)c(nc1NC(=O)c1cc2nc(CC)c(nc2cc1)CC)-c1cc2CCN(S(=O)(=O)c
3ccccc3)c2cc1
InChI:   InChI=1/C31H29N5O3S2/c1-4-24-25(5-2)33-27-18-22(11-13-26(27)32-24)30(37)35-31-34-29(19(3)40-31)21-12-14-28-20(17-21)15-16-36(28)41(38,39)23-9-7-6-8-10-23/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,34,35,37)

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Potential Energy
Epot(MMFF94)=153.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.737 g/mol  logS: -7.78562  SlogP: 6.19013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185287  Sterimol/B1: 3.08302  Sterimol/B2: 3.42526  Sterimol/B3: 4.86795
  Sterimol/B4: 7.35832  Sterimol/L: 26.2405 
 
 Surface and Volume Properties
  Accessible surface: 895.745  Positive charged surface: 517.976  Negative charged surface: 377.769  Volume: 530.25
  Hydrophobic surface: 704.331  Hydrophilic surface: 191.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.