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MMsINC code: MMs00985157

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCN(C)C

InChI:

InChI=1/C18H25N3O3S/c1-13-6-5-7-15(10-13)18-20-16(14(2)24-18)11-25(23)12-17(22)19-8-9-21(3)4/h5-7,10H,8-9,11-12H2,1-4H3,(H,19,22)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8026 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -4.12997	SlogP: 2.15134	Reactive groups: 0

Topological Properties
Globularity: 0.0334282	Sterimol/B1: 2.52986	Sterimol/B2: 4.90378	Sterimol/B3: 5.13051
Sterimol/B4: 5.76078	Sterimol/L: 22.3009

Surface and Volume Properties
Accessible surface: 687.002	Positive charged surface: 501.1	Negative charged surface: 185.902	Volume: 353
Hydrophobic surface: 583.924	Hydrophilic surface: 103.078

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

MMs00985158
CHEMDIV-ZINC05057934