MMsINC Database Search


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MMsINC code: MMs00605399

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

S=C(Nc1cccc(C)c1C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21N3S/c1-13-6-5-9-17(14(13)2)22-19(23)20-11-10-15-12-21-18-8-4-3-7-16(15)18/h3-9,12,21H,10-11H2,1-2H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7837 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -5.39849	SlogP: 4.31381	Reactive groups: 0

Topological Properties
Globularity: 0.0584228	Sterimol/B1: 3.30031	Sterimol/B2: 3.69551	Sterimol/B3: 4.13491
Sterimol/B4: 5.45672	Sterimol/L: 18.0495

Surface and Volume Properties
Accessible surface: 601.166	Positive charged surface: 356.495	Negative charged surface: 240.472	Volume: 325.75
Hydrophobic surface: 473.571	Hydrophilic surface: 127.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.