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ENAMINE-ZINC02621675

 MMsINC code: MMs01255804
Type: Neutral
Formula: C21H29N3O4S2
SMILES:   s1cccc1CNC(=O)C(NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(C)C
InChI:   InChI=1/C21H29N3O4S2/c1-5-24(6-2)30(27,28)18-11-7-9-16(13-18)20(25)23-19(15(3)4)21(26)22-14-17-10-8-12-29-17/h7-13,15,19H,5-6,14H2,1-4H3,(H,22,26)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.612 g/mol  logS: -4.57688  SlogP: 3.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707366  Sterimol/B1: 2.98043  Sterimol/B2: 3.75682  Sterimol/B3: 5.37334
  Sterimol/B4: 8.00296  Sterimol/L: 21.4856 
 
 Surface and Volume Properties
  Accessible surface: 739.47  Positive charged surface: 420.115  Negative charged surface: 319.356  Volume: 422.375
  Hydrophobic surface: 548.096  Hydrophilic surface: 191.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.