MMsINC Database Search


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MMsINC code: MMs00976145

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C)c1cc2CCN(c2cc1)C(=O)C1CC1

InChI:

InChI=1/C21H24N2O3S/c1-15-2-4-16(5-3-15)10-12-22-27(25,26)19-8-9-20-18(14-19)11-13-23(20)21(24)17-6-7-17/h2-5,8-9,14,17,22H,6-7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1107 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.11498	SlogP: 2.81506	Reactive groups: 0

Topological Properties
Globularity: 0.0813131	Sterimol/B1: 2.29739	Sterimol/B2: 3.89006	Sterimol/B3: 4.46236
Sterimol/B4: 10.1381	Sterimol/L: 18.2556

Surface and Volume Properties
Accessible surface: 672.62	Positive charged surface: 405.808	Negative charged surface: 266.811	Volume: 369.25
Hydrophobic surface: 526.636	Hydrophilic surface: 145.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.