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CHEMDIV-ZINC02498396

 MMsINC code: MMs00882030
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC1CCCCCC1
InChI:   InChI=1/C19H21N3O2S/c1-12-7-6-10-22-16(12)21-18-14(19(22)24)11-15(25-18)17(23)20-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=60.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.28006  SlogP: 4.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252233  Sterimol/B1: 2.00993  Sterimol/B2: 3.14264  Sterimol/B3: 3.86265
  Sterimol/B4: 7.06597  Sterimol/L: 18.7721 
 
 Surface and Volume Properties
  Accessible surface: 599.789  Positive charged surface: 355.321  Negative charged surface: 244.468  Volume: 331.375
  Hydrophobic surface: 512.153  Hydrophilic surface: 87.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.