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ENAMINE-ZINC02633351

 MMsINC code: MMs01263834
Type: Neutral
Formula: C24H29N5O4S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)c1ccc(S(=O)(=O)N(C)C
)cc1
InChI:   InChI=1/C24H29N5O4S2/c1-27(2)35(32,33)17-9-7-16(8-10-17)24(31)29-13-11-28(12-14-29)15-20-25-22(30)21-18-5-3-4-6-19(18)34-23(21)26-20/h7-10H,3-6,11-15H2,1-2H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=116.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.659 g/mol  logS: -5.04004  SlogP: 2.10854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698526  Sterimol/B1: 2.32082  Sterimol/B2: 3.78157  Sterimol/B3: 4.3228
  Sterimol/B4: 10.9445  Sterimol/L: 19.0675 
 
 Surface and Volume Properties
  Accessible surface: 774.385  Positive charged surface: 547.016  Negative charged surface: 227.369  Volume: 458.375
  Hydrophobic surface: 610.484  Hydrophilic surface: 163.901
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01263835
ENAMINE-ZINC02633351