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CHEMDIV-ZINC02924838

 MMsINC code: MMs00892080
Type: Neutral
Formula: C19H27N5O4S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)NCCCN3CCOCC3)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H27N5O4S/c1-13-14(2)29-18-17(13)19(27)24(12-22-18)11-16(26)21-10-15(25)20-4-3-5-23-6-8-28-9-7-23/h12H,3-11H2,1-2H3,(H,20,25)(H,21,26)

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Potential Energy
Epot(MMFF94)=72.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.522 g/mol  logS: -3.15689  SlogP: 0.43524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310199  Sterimol/B1: 2.29412  Sterimol/B2: 2.4352  Sterimol/B3: 5.55745
  Sterimol/B4: 6.39983  Sterimol/L: 24.1575 
 
 Surface and Volume Properties
  Accessible surface: 729.975  Positive charged surface: 532.088  Negative charged surface: 197.886  Volume: 392.125
  Hydrophobic surface: 552.766  Hydrophilic surface: 177.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00892081
CHEMDIV-ZINC02924838