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CHEMDIV-ZINC06792641

 MMsINC code: MMs01024253
Type: Neutral
Formula: C18H23N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccc(cc1)C(OC)=O)N(C)C1CCCCC1
InChI:   InChI=1/C18H23N5O3S/c1-23(14-6-4-3-5-7-14)18-22-21-17(27-18)20-16(25)19-13-10-8-12(9-11-13)15(24)26-2/h8-11,14H,3-7H2,1-2H3,(H2,19,20,21,25)

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Potential Energy
Epot(MMFF94)=60.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.48 g/mol  logS: -5.57228  SlogP: 3.7376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249639  Sterimol/B1: 2.67945  Sterimol/B2: 3.10107  Sterimol/B3: 4.29984
  Sterimol/B4: 7.57419  Sterimol/L: 20.7706 
 
 Surface and Volume Properties
  Accessible surface: 671.868  Positive charged surface: 465.422  Negative charged surface: 206.446  Volume: 358.125
  Hydrophobic surface: 518.356  Hydrophilic surface: 153.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.