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ENAMINE-ZINC06942756

 MMsINC code: MMs01715419
Type: Neutral
Formula: C18H19N5O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C18H19N5O4S/c1-12-9-13(2)23(22-12)11-18(24)21-20-10-15-5-8-17(27-15)14-3-6-16(7-4-14)28(19,25)26/h3-10H,11H2,1-2H3,(H,21,24)(H2,19,25,26)/b20-10+

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Potential Energy
Epot(MMFF94)=66.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.447 g/mol  logS: -4.89478  SlogP: 1.82404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04177  Sterimol/B1: 2.36319  Sterimol/B2: 2.3766  Sterimol/B3: 5.89021
  Sterimol/B4: 9.34657  Sterimol/L: 19.7144 
 
 Surface and Volume Properties
  Accessible surface: 704.95  Positive charged surface: 404.795  Negative charged surface: 300.155  Volume: 355
  Hydrophobic surface: 464.606  Hydrophilic surface: 240.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01715420
ENAMINE-ZINC06942756