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IBS-ZINC02221008

 MMsINC code: MMs01807112
Type: Neutral
Formula: C17H15ClN4O4S
SMILES:   Clc1cc(N2C(=O)C(Sc3nc(N)c(cn3)C(OCC)=O)CC2=O)ccc1
InChI:   InChI=1/C17H15ClN4O4S/c1-2-26-16(25)11-8-20-17(21-14(11)19)27-12-7-13(23)22(15(12)24)10-5-3-4-9(18)6-10/h3-6,8,12H,2,7H2,1H3,(H2,19,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.85 g/mol  logS: -5.69476  SlogP: 2.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901816  Sterimol/B1: 2.57264  Sterimol/B2: 3.21267  Sterimol/B3: 6.02209
  Sterimol/B4: 8.16148  Sterimol/L: 16.5721 
 
 Surface and Volume Properties
  Accessible surface: 647.024  Positive charged surface: 368.125  Negative charged surface: 278.9  Volume: 339.875
  Hydrophobic surface: 411.396  Hydrophilic surface: 235.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.