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IFLAB-ZINC02712421

MMsINC code: MMs01999398

Type: Neutral
Formula: C20H19N5O3S2
SMILES:   s1cccc1C(=O)Nc1c(nc(SCC(=O)N2CCCc3c2cccc3)nc1O)N
InChI:   InChI=1/C20H19N5O3S2/c21-17-16(22-18(27)14-8-4-10-29-14)19(28)24-20(23-17)30-11-15(26)25-9-3-6-12-5-1-2-7-13(12)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,27)(H3,21,23,24,28)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.536 g/mol  logS: -5.94507  SlogP: 3.14967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187449  Sterimol/B1: 2.58412  Sterimol/B2: 4.09873  Sterimol/B3: 4.97655
  Sterimol/B4: 5.27911  Sterimol/L: 22.1768 
 
 Surface and Volume Properties
  Accessible surface: 696.338  Positive charged surface: 398.692  Negative charged surface: 297.646  Volume: 382
  Hydrophobic surface: 458.221  Hydrophilic surface: 238.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.