MMsINC Database Search


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MMsINC code: MMs00463501

Type: Neutral
Formula: C₁₇H₂₃N₃OS

SMILES:

S=C1NC(CC(O)(N1CCc1c2c([nH]c1)cccc2)C)(C)C

InChI:

InChI=1/C17H23N3OS/c1-16(2)11-17(3,21)20(15(22)19-16)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10,18,21H,8-9,11H2,1-3H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6976 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -4.25685	SlogP: 2.77767	Reactive groups: 0

Topological Properties
Globularity: 0.0626746	Sterimol/B1: 2.42284	Sterimol/B2: 4.46416	Sterimol/B3: 4.88126
Sterimol/B4: 5.12858	Sterimol/L: 15.6184

Surface and Volume Properties
Accessible surface: 542.867	Positive charged surface: 323.381	Negative charged surface: 214.105	Volume: 311
Hydrophobic surface: 351.497	Hydrophilic surface: 191.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.