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PUBCHEM-ZINC04573873

 MMsINC code: MMs03136405
Type: Neutral
Formula: C21H35N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)C1CCCCC1)C
InChI:   InChI=1/C21H35N3O2S/c1-15(12-21(3,4)5)11-19(26)24(17-9-7-6-8-10-17)13-18(25)23-20-22-16(2)14-27-20/h14-15,17H,6-13H2,1-5H3,(H,22,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.596 g/mol  logS: -6.2099  SlogP: 5.01372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102346  Sterimol/B1: 2.50688  Sterimol/B2: 3.98402  Sterimol/B3: 4.00659
  Sterimol/B4: 10.3379  Sterimol/L: 18.4168 
 
 Surface and Volume Properties
  Accessible surface: 699.694  Positive charged surface: 481.117  Negative charged surface: 218.577  Volume: 400.75
  Hydrophobic surface: 554.556  Hydrophilic surface: 145.138
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.