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PUBCHEM-ZINC00489678

 MMsINC code: MMs02692243
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S=C(NC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccccc1OC
InChI:   InChI=1/C16H18N4O3S/c1-17-16(24)20-11(15(21)22)7-10-13(19-8-18-10)14(20)9-5-3-4-6-12(9)23-2/h3-6,8,11,14H,7H2,1-2H3,(H,17,24)(H,18,19)(H,21,22)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.62787  SlogP: 1.41877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268223  Sterimol/B1: 2.28666  Sterimol/B2: 4.3435  Sterimol/B3: 5.16636
  Sterimol/B4: 9.53461  Sterimol/L: 11.6233 
 
 Surface and Volume Properties
  Accessible surface: 528.768  Positive charged surface: 401.428  Negative charged surface: 127.34  Volume: 303.125
  Hydrophobic surface: 374.667  Hydrophilic surface: 154.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.