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PUBCHEM-ZINC03007229

 MMsINC code: MMs02978937
Type: Neutral
Formula: C30H34N4O3S3
SMILES:   s1c2c(nc1-c1c3CCN(Cc3sc1NC(=O)c1ccc(S(=O)(=O)N3CCC(CC3)C)cc1
)C(C)C)cccc2
InChI:   InChI=1/C30H34N4O3S3/c1-19(2)33-15-14-23-26(18-33)39-30(27(23)29-31-24-6-4-5-7-25(24)38-29)32-28(35)21-8-10-22(11-9-21)40(36,37)34-16-12-20(3)13-17-34/h4-11,19-20H,12-18H2,1-3H3,(H,32,35)

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Potential Energy
Epot(MMFF94)=125.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.825 g/mol  logS: -8.73624  SlogP: 6.73057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350378  Sterimol/B1: 2.15275  Sterimol/B2: 4.34772  Sterimol/B3: 6.21945
  Sterimol/B4: 9.63395  Sterimol/L: 23.3379 
 
 Surface and Volume Properties
  Accessible surface: 874.478  Positive charged surface: 531.757  Negative charged surface: 342.722  Volume: 541.5
  Hydrophobic surface: 705.971  Hydrophilic surface: 168.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02978938
PUBCHEM-ZINC03007229