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PUBCHEM-ZINC04894656

 MMsINC code: MMs03182265
Type: Neutral
Formula: C21H27N3O2S
SMILES:   s1c(C(=O)N(C(C(=O)NC(C)(C)C)c2ccccc2)CC=C)c(nc1C)C
InChI:   InChI=1/C21H27N3O2S/c1-7-13-24(20(26)18-14(2)22-15(3)27-18)17(16-11-9-8-10-12-16)19(25)23-21(4,5)6/h7-12,17H,1,13H2,2-6H3,(H,23,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.17158  SlogP: 4.13964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244578  Sterimol/B1: 2.24771  Sterimol/B2: 2.76602  Sterimol/B3: 7.68397
  Sterimol/B4: 8.16152  Sterimol/L: 15.8574 
 
 Surface and Volume Properties
  Accessible surface: 640.398  Positive charged surface: 403.312  Negative charged surface: 237.086  Volume: 382
  Hydrophobic surface: 517.597  Hydrophilic surface: 122.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.