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ENAMINE-ZINC03399374

 MMsINC code: MMs01419108
Type: Neutral
Formula: C19H23N5O2S
SMILES:   SC1=Nc2c(ccc(c2)C(=O)NCCCn2ccnc2)C(=O)N1CC(C)C
InChI:   InChI=1/C19H23N5O2S/c1-13(2)11-24-18(26)15-5-4-14(10-16(15)22-19(24)27)17(25)21-6-3-8-23-9-7-20-12-23/h4-5,7,9-10,12-13H,3,6,8,11H2,1-2H3,(H,21,25)(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -4.5011  SlogP: 2.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247857  Sterimol/B1: 2.58815  Sterimol/B2: 4.41185  Sterimol/B3: 4.45837
  Sterimol/B4: 4.60832  Sterimol/L: 21.2392 
 
 Surface and Volume Properties
  Accessible surface: 660.648  Positive charged surface: 447.776  Negative charged surface: 212.871  Volume: 364.25
  Hydrophobic surface: 468.329  Hydrophilic surface: 192.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.