MMsINC Database Search


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MMsINC code: MMs02701117

Type: Neutral
Formula: C₁₇H₂₁N₃S

SMILES:

S=C(Nc1ccc(Nc2ccccc2)cc1)NCC(C)C

InChI:

InChI=1/C17H21N3S/c1-13(2)12-18-17(21)20-16-10-8-15(9-11-16)19-14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.555 kcal/mol

Physical Properties
Molecular Weight: 299.442 g/mol	logS: -4.9959	SlogP: 4.3726	Reactive groups: 0

Topological Properties
Globularity: 0.0262998	Sterimol/B1: 2.24611	Sterimol/B2: 3.10392	Sterimol/B3: 4.1766
Sterimol/B4: 5.15018	Sterimol/L: 19.1651

Surface and Volume Properties
Accessible surface: 577.555	Positive charged surface: 355.949	Negative charged surface: 221.607	Volume: 306.25
Hydrophobic surface: 433.806	Hydrophilic surface: 143.749

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.