MMsINC Database Search


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MMsINC code: MMs01026260

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(Cc1ccc(cc1)C)Cc1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H20N2O3S/c1-15-4-6-16(7-5-15)13-26(24)14-18-8-9-19(25-18)20(23)22-12-17-3-2-10-21-11-17/h2-11H,12-14H2,1H3,(H,22,23)/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6634 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.42129	SlogP: 4.16112	Reactive groups: 0

Topological Properties
Globularity: 0.0535099	Sterimol/B1: 2.31992	Sterimol/B2: 3.52882	Sterimol/B3: 4.98194
Sterimol/B4: 8.17925	Sterimol/L: 18.2201

Surface and Volume Properties
Accessible surface: 681.338	Positive charged surface: 440.663	Negative charged surface: 240.675	Volume: 349
Hydrophobic surface: 570.501	Hydrophilic surface: 110.837

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.