MMsINC Database Search


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MMsINC code: MMs01211697

Type: Neutral
Formula: C₁₉H₂₆N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)N(CC)C)c1nc(cc(n1)N1CCCC1)CC

InChI:

InChI=1/C19H26N4O2S/c1-4-14-12-17(23-10-6-7-11-23)21-19(20-14)26-13-15-8-9-16(25-15)18(24)22(3)5-2/h8-9,12H,4-7,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9487 kcal/mol

Physical Properties
Molecular Weight: 374.509 g/mol	logS: -5.25683	SlogP: 3.88277	Reactive groups: 0

Topological Properties
Globularity: 0.0911891	Sterimol/B1: 2.54147	Sterimol/B2: 2.6003	Sterimol/B3: 6.4684
Sterimol/B4: 9.25522	Sterimol/L: 19.1209

Surface and Volume Properties
Accessible surface: 682.766	Positive charged surface: 491.257	Negative charged surface: 191.509	Volume: 368
Hydrophobic surface: 524.652	Hydrophilic surface: 158.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.