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PUBCHEM-ZINC02926885

 MMsINC code: MMs02960868
Type: Neutral
Formula: C21H25N5O2S
SMILES:   s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C21H25N5O2S/c1-15-17-19(25(2)16-6-4-3-5-7-16)23-14-24-21(17)29-18(15)20(27)22-8-9-26-10-12-28-13-11-26/h3-7,14H,8-13H2,1-2H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=125.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -5.26409  SlogP: 2.82962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592611  Sterimol/B1: 3.03615  Sterimol/B2: 4.91743  Sterimol/B3: 5.66751
  Sterimol/B4: 6.31974  Sterimol/L: 18.259 
 
 Surface and Volume Properties
  Accessible surface: 673.274  Positive charged surface: 478.552  Negative charged surface: 193.313  Volume: 389.75
  Hydrophobic surface: 554.421  Hydrophilic surface: 118.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02960869
PUBCHEM-ZINC02926885