MMsINC Database Search


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MMsINC code: MMs01212862

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

s1cc(nc1CN(C(C)C)C(=O)Cc1ccc(OC)cc1)C(=O)NC(C)C

InChI:

InChI=1/C20H27N3O3S/c1-13(2)21-20(25)17-12-27-18(22-17)11-23(14(3)4)19(24)10-15-6-8-16(26-5)9-7-15/h6-9,12-14H,10-11H2,1-5H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2327 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.61411	SlogP: 3.53597	Reactive groups: 0

Topological Properties
Globularity: 0.101756	Sterimol/B1: 3.01592	Sterimol/B2: 3.55291	Sterimol/B3: 3.82291
Sterimol/B4: 11.2008	Sterimol/L: 14.675

Surface and Volume Properties
Accessible surface: 666.168	Positive charged surface: 446.774	Negative charged surface: 219.394	Volume: 382.125
Hydrophobic surface: 515.881	Hydrophilic surface: 150.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.