MMsINC Database Search


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MMsINC code: MMs02604926

Type: Neutral
Formula: C₂₇H₃₃N₃O₂S

SMILES:

S(=O)(=O)(NC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C27H33N3O2S/c1-27(2,28-33(31,32)25-16-10-5-11-17-25)22-29-18-20-30(21-19-29)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26,28H,18-22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.642 kcal/mol

Physical Properties
Molecular Weight: 463.646 g/mol	logS: -5.3577	SlogP: 4.2462	Reactive groups: 0

Topological Properties
Globularity: 0.215452	Sterimol/B1: 2.45556	Sterimol/B2: 4.08727	Sterimol/B3: 6.35095
Sterimol/B4: 8.33174	Sterimol/L: 15.5817

Surface and Volume Properties
Accessible surface: 700.248	Positive charged surface: 429.826	Negative charged surface: 270.422	Volume: 455.5
Hydrophobic surface: 607.839	Hydrophilic surface: 92.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02604927
OTAVA-ZINC06072696