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IFLAB-ZINC02712466

 MMsINC code: MMs01999426
Type: Neutral
Formula: C16H19N5O4S2
SMILES:   s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)NCC2OCCC2)=NC=1N
InChI:   InChI=1/C16H19N5O4S2/c17-13-12(19-14(23)10-4-2-6-26-10)15(24)21-16(20-13)27-8-11(22)18-7-9-3-1-5-25-9/h2,4,6,9H,1,3,5,7-8H2,(H,18,22)(H,19,23)(H3,17,20,21,24)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.491 g/mol  logS: -4.44084  SlogP: 0.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021781  Sterimol/B1: 2.9561  Sterimol/B2: 3.20183  Sterimol/B3: 4.16566
  Sterimol/B4: 5.81441  Sterimol/L: 22.331 
 
 Surface and Volume Properties
  Accessible surface: 674.65  Positive charged surface: 415.921  Negative charged surface: 258.729  Volume: 347.375
  Hydrophobic surface: 402.67  Hydrophilic surface: 271.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.