MMsINC Database Search


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MMsINC code: MMs00522700

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S=C1N2C(Cc3c4c([nH]c3)cccc4)C(OC2(CC(N1)(C)C)C)=O

InChI:

InChI=1/C18H21N3O2S/c1-17(2)10-18(3)21(16(24)20-17)14(15(22)23-18)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,24)/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6878 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.0164	SlogP: 2.71077	Reactive groups: 0

Topological Properties
Globularity: 0.062626	Sterimol/B1: 2.26046	Sterimol/B2: 3.74672	Sterimol/B3: 4.62486
Sterimol/B4: 6.26219	Sterimol/L: 15.7411

Surface and Volume Properties
Accessible surface: 542.438	Positive charged surface: 304.179	Negative charged surface: 235.016	Volume: 319.75
Hydrophobic surface: 331.929	Hydrophilic surface: 210.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.