MMsINC Database Search


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MMsINC code: MMs00879941

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(CCNC(=O)CN1c2c3c(cccc3ccc2)C1=O)C1CCCCC1

InChI:

InChI=1/C21H24N2O2S/c24-19(22-12-13-26-16-8-2-1-3-9-16)14-23-18-11-5-7-15-6-4-10-17(20(15)18)21(23)25/h4-7,10-11,16H,1-3,8-9,12-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7477 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.11685	SlogP: 3.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0314997	Sterimol/B1: 2.93964	Sterimol/B2: 3.27718	Sterimol/B3: 4.41277
Sterimol/B4: 6.52195	Sterimol/L: 20.5183

Surface and Volume Properties
Accessible surface: 657.881	Positive charged surface: 427.756	Negative charged surface: 219.305	Volume: 358.875
Hydrophobic surface: 540.469	Hydrophilic surface: 117.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.