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NIH-ZINC00245589

 MMsINC code: MMs02520754
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1cccc1C(=O)NCC(N(C)C)c1cccnc1
InChI:   InChI=1/C14H17N3OS/c1-17(2)12(11-5-3-7-15-9-11)10-16-14(18)13-6-4-8-19-13/h3-9,12H,10H2,1-2H3,(H,16,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -1.74533  SlogP: 2.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884799  Sterimol/B1: 2.23631  Sterimol/B2: 3.9614  Sterimol/B3: 4.86172
  Sterimol/B4: 5.61028  Sterimol/L: 15.9683 
 
 Surface and Volume Properties
  Accessible surface: 504.634  Positive charged surface: 330.863  Negative charged surface: 173.772  Volume: 266.875
  Hydrophobic surface: 445.914  Hydrophilic surface: 58.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02520755
NIH-ZINC00245589