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COMGENEX-ZINC06690370

 MMsINC code: MMs01185719
Type: Neutral
Formula: C16H22N4O3S
SMILES:   S=C(NC(C)c1nc2cc(ccc2n1CCOC)C(O)=O)NCC
InChI:   InChI=1/C16H22N4O3S/c1-4-17-16(24)18-10(2)14-19-12-9-11(15(21)22)5-6-13(12)20(14)7-8-23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,22)(H2,17,18,24)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -3.50086  SlogP: 2.2878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129917  Sterimol/B1: 2.45533  Sterimol/B2: 3.67203  Sterimol/B3: 6.4821
  Sterimol/B4: 9.2448  Sterimol/L: 17.4396 
 
 Surface and Volume Properties
  Accessible surface: 624.566  Positive charged surface: 425.498  Negative charged surface: 199.068  Volume: 332
  Hydrophobic surface: 379.859  Hydrophilic surface: 244.707
 
 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


MMs01185720
COMGENEX-ZINC06690370