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PUBCHEM-ZINC03007037

 MMsINC code: MMs02978829
Type: Neutral
Formula: C23H29N3O5S2
SMILES:   s1c2c(CCN(C2)CC)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc
1
InChI:   InChI=1/C23H29N3O5S2/c1-3-25-14-11-18-19(15-25)32-22(20(18)23(28)31-4-2)24-21(27)16-7-9-17(10-8-16)33(29,30)26-12-5-6-13-26/h7-10H,3-6,11-15H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=90.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.633 g/mol  logS: -5.03021  SlogP: 3.60597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04424  Sterimol/B1: 2.18453  Sterimol/B2: 4.27061  Sterimol/B3: 4.36121
  Sterimol/B4: 10.3037  Sterimol/L: 21.0587 
 
 Surface and Volume Properties
  Accessible surface: 788.573  Positive charged surface: 517  Negative charged surface: 271.573  Volume: 444.75
  Hydrophobic surface: 614.761  Hydrophilic surface: 173.812
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02978830
PUBCHEM-ZINC03007037