MMsINC Database Search


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MMsINC code: MMs00957942

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C20H23N3O3S/c1-15-14-17-6-4-5-7-19(17)23(15)13-12-21-20(24)16-8-10-18(11-9-16)27(25,26)22(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8402 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -3.73621	SlogP: 2.89642	Reactive groups: 0

Topological Properties
Globularity: 0.0501732	Sterimol/B1: 2.06655	Sterimol/B2: 3.1052	Sterimol/B3: 4.83975
Sterimol/B4: 8.49849	Sterimol/L: 19.5536

Surface and Volume Properties
Accessible surface: 661.21	Positive charged surface: 398.746	Negative charged surface: 256.9	Volume: 362.875
Hydrophobic surface: 556.409	Hydrophilic surface: 104.801

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.