MMsINC Database Search


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MMsINC code: MMs02010380

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CC(=O)N)c1c2c(n(c1)CCNC(=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-26-15-8-6-14(7-9-15)20(25)22-10-11-23-12-18(27-13-19(21)24)16-4-2-3-5-17(16)23/h2-9,12H,10-11,13H2,1H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5338 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.8596	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0480022	Sterimol/B1: 2.04219	Sterimol/B2: 5.56702	Sterimol/B3: 5.71501
Sterimol/B4: 7.70111	Sterimol/L: 20.1012

Surface and Volume Properties
Accessible surface: 676.259	Positive charged surface: 419.163	Negative charged surface: 252.011	Volume: 362
Hydrophobic surface: 472.581	Hydrophilic surface: 203.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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.