MMsINC Database Search


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MMsINC code: MMs02032579

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-12-6-7-16(9-13(12)2)21-26(24,25)17-10-15-5-4-8-22-19(15)18(11-17)14(3)20(22)23/h6-7,9-11,14,21H,4-5,8H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5132 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.86194	SlogP: 3.50051	Reactive groups: 0

Topological Properties
Globularity: 0.185509	Sterimol/B1: 3.68052	Sterimol/B2: 4.53697	Sterimol/B3: 4.64597
Sterimol/B4: 7.68525	Sterimol/L: 14.7867

Surface and Volume Properties
Accessible surface: 589.66	Positive charged surface: 371.717	Negative charged surface: 217.943	Volume: 342.375
Hydrophobic surface: 452.645	Hydrophilic surface: 137.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.