MMsINC Database Search


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MMsINC code: MMs02075464

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H24N2O3S/c1-12-8-13(2)20(14(3)9-12)27(25,26)22-17-10-16-6-5-7-23-19(16)18(11-17)15(4)21(23)24/h8-11,15,22H,5-7H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.789 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.70896	SlogP: 3.80893	Reactive groups: 0

Topological Properties
Globularity: 0.200731	Sterimol/B1: 2.85965	Sterimol/B2: 2.86871	Sterimol/B3: 5.59514
Sterimol/B4: 7.83512	Sterimol/L: 13.998

Surface and Volume Properties
Accessible surface: 582.072	Positive charged surface: 379.936	Negative charged surface: 202.136	Volume: 357.875
Hydrophobic surface: 461.146	Hydrophilic surface: 120.926

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.