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IFLAB-ZINC04193659

 MMsINC code: MMs02027645
Type: Neutral
Formula: C21H27N3OS
SMILES:   s1c2c(CCCC2)c(C(N2CCCCC2)c2cccnc2)c1NC(=O)C
InChI:   InChI=1/C21H27N3OS/c1-15(25)23-21-19(17-9-3-4-10-18(17)26-21)20(16-8-7-11-22-14-16)24-12-5-2-6-13-24/h7-8,11,14,20H,2-6,9-10,12-13H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -3.78351  SlogP: 4.65104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.574008  Sterimol/B1: 3.19307  Sterimol/B2: 4.55608  Sterimol/B3: 6.98303
  Sterimol/B4: 8.51778  Sterimol/L: 13.2266 
 
 Surface and Volume Properties
  Accessible surface: 602.57  Positive charged surface: 432.338  Negative charged surface: 170.231  Volume: 362.375
  Hydrophobic surface: 545.603  Hydrophilic surface: 56.967
 
 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


MMs02027646
IFLAB-ZINC04193659