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ENAMINE-ZINC03381128

 MMsINC code: MMs01406984
Type: Neutral
Formula: C20H24N4O4S3
SMILES:   s1c2N=C(SCC(=O)NCCc3ccc(S(=O)(=O)N)cc3)N(C)C(=O)c2c(CC)c1C
InChI:   InChI=1/C20H24N4O4S3/c1-4-15-12(2)30-18-17(15)19(26)24(3)20(23-18)29-11-16(25)22-10-9-13-5-7-14(8-6-13)31(21,27)28/h5-8H,4,9-11H2,1-3H3,(H,22,25)(H2,21,27,28)

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Potential Energy
Epot(MMFF94)=32.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.634 g/mol  logS: -6.31594  SlogP: 2.43146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191448  Sterimol/B1: 2.53293  Sterimol/B2: 4.74876  Sterimol/B3: 5.39289
  Sterimol/B4: 5.51709  Sterimol/L: 24.3443 
 
 Surface and Volume Properties
  Accessible surface: 757.816  Positive charged surface: 456.997  Negative charged surface: 300.82  Volume: 415.125
  Hydrophobic surface: 494.222  Hydrophilic surface: 263.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01406985
ENAMINE-ZINC03381128