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PUBCHEM-ZINC00489913

 MMsINC code: MMs02692258
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S=C(NCC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H20N4O2S/c1-3-18-17(24)21-13(16(22)23)8-12-14(20-9-19-12)15(21)11-6-4-10(2)5-7-11/h4-7,9,13,15H,3,8H2,1-2H3,(H,18,24)(H,19,20)(H,22,23)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.37862  SlogP: 2.10869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363331  Sterimol/B1: 2.17792  Sterimol/B2: 3.87593  Sterimol/B3: 6.55336
  Sterimol/B4: 9.51893  Sterimol/L: 12.9024 
 
 Surface and Volume Properties
  Accessible surface: 565.438  Positive charged surface: 378.601  Negative charged surface: 186.836  Volume: 314.75
  Hydrophobic surface: 388.839  Hydrophilic surface: 176.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.