MMsINC Database Search


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MMsINC code: MMs00938807

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CC(N(CC1)c1cc(ccc1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H23N3O2S/c1-16-6-3-9-19(14-16)24-13-12-23(15-17(24)2)27(25,26)20-10-4-7-18-8-5-11-22-21(18)20/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.838 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -4.5587	SlogP: 3.44262	Reactive groups: 0

Topological Properties
Globularity: 0.181955	Sterimol/B1: 4.17059	Sterimol/B2: 4.62541	Sterimol/B3: 4.99747
Sterimol/B4: 5.80778	Sterimol/L: 14.7935

Surface and Volume Properties
Accessible surface: 597.919	Positive charged surface: 367.463	Negative charged surface: 227.386	Volume: 359.75
Hydrophobic surface: 517.654	Hydrophilic surface: 80.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.