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ENAMINE-ZINC03288176

 MMsINC code: MMs01351675
Type: Neutral
Formula: C25H30N4O4S3
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)N(C1CCCC1)C
2=O
InChI:   InChI=1/C25H30N4O4S3/c26-36(32,33)18-11-9-16(10-12-18)13-14-27-21(30)15-34-25-28-23-22(19-7-3-4-8-20(19)35-23)24(31)29(25)17-5-1-2-6-17/h9-12,17H,1-8,13-15H2,(H,27,30)(H2,26,32,33)

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Potential Energy
Epot(MMFF94)=60.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.737 g/mol  logS: -7.37159  SlogP: 3.75221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222399  Sterimol/B1: 2.43121  Sterimol/B2: 4.8163  Sterimol/B3: 5.69799
  Sterimol/B4: 7.34046  Sterimol/L: 24.7627 
 
 Surface and Volume Properties
  Accessible surface: 841.634  Positive charged surface: 535.73  Negative charged surface: 305.905  Volume: 483.5
  Hydrophobic surface: 622.877  Hydrophilic surface: 218.757
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01351676
ENAMINE-ZINC03288176