MMsINC Database Search


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MMsINC code: MMs02075192

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C21H24N2O3S/c1-15(7-8-16-5-3-2-4-6-16)22-27(25,26)19-13-17-9-10-20(24)23-12-11-18(14-19)21(17)23/h2-6,13-15,22H,7-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.553 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -3.92697	SlogP: 2.82141	Reactive groups: 0

Topological Properties
Globularity: 0.0464032	Sterimol/B1: 2.19648	Sterimol/B2: 4.21393	Sterimol/B3: 4.9495
Sterimol/B4: 5.83941	Sterimol/L: 19.3634

Surface and Volume Properties
Accessible surface: 636.889	Positive charged surface: 393.667	Negative charged surface: 243.222	Volume: 359.875
Hydrophobic surface: 504.496	Hydrophilic surface: 132.393

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.