MMsINC Database Search


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MMsINC code: MMs01164284

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C)CCC)c1ccccc1

InChI:

InChI=1/C20H24N2O2S/c1-3-11-21(15(2)23)14-19(24)22-12-9-18-17(10-13-25-18)20(22)16-7-5-4-6-8-16/h4-8,10,13,20H,3,9,11-12,14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.496 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.78638	SlogP: 3.57617	Reactive groups: 0

Topological Properties
Globularity: 0.281124	Sterimol/B1: 2.23569	Sterimol/B2: 5.24028	Sterimol/B3: 6.44192
Sterimol/B4: 7.61102	Sterimol/L: 14.5562

Surface and Volume Properties
Accessible surface: 601.741	Positive charged surface: 375.767	Negative charged surface: 225.974	Volume: 349.625
Hydrophobic surface: 539.57	Hydrophilic surface: 62.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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.