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ENAMINE-ZINC07007646

 MMsINC code: MMs01720210
Type: Neutral
Formula: C18H29N5OS2
SMILES:   s1cccc1CNC(=O)CSc1nnc(n1CCCC)C(N(C)C)CC
InChI:   InChI=1/C18H29N5OS2/c1-5-7-10-23-17(15(6-2)22(3)4)20-21-18(23)26-13-16(24)19-12-14-9-8-11-25-14/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,19,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=41.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.596 g/mol  logS: -4.52412  SlogP: 4.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790043  Sterimol/B1: 2.36617  Sterimol/B2: 4.15427  Sterimol/B3: 5.44605
  Sterimol/B4: 9.17789  Sterimol/L: 19.0874 
 
 Surface and Volume Properties
  Accessible surface: 706.539  Positive charged surface: 464.568  Negative charged surface: 241.971  Volume: 387.25
  Hydrophobic surface: 548.543  Hydrophilic surface: 157.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01720211
ENAMINE-ZINC07007646