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CHEMDIV-ZINC03007014

 MMsINC code: MMs00901022
Type: Neutral
Formula: C24H31N3O5S2
SMILES:   s1c2c(CCN(C2)CC)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC(CCC2)C
)cc1
InChI:   InChI=1/C24H31N3O5S2/c1-4-26-13-11-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)17-7-9-18(10-8-17)34(30,31)27-12-5-6-16(2)14-27/h7-10,16H,4-6,11-15H2,1-3H3,(H,25,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.66 g/mol  logS: -5.10654  SlogP: 3.85197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327998  Sterimol/B1: 2.20128  Sterimol/B2: 4.10804  Sterimol/B3: 4.15443
  Sterimol/B4: 9.04114  Sterimol/L: 22.5593 
 
 Surface and Volume Properties
  Accessible surface: 798.023  Positive charged surface: 535.924  Negative charged surface: 262.099  Volume: 461.25
  Hydrophobic surface: 628.812  Hydrophilic surface: 169.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00901023
CHEMDIV-ZINC03007014