MMsINC Database Search


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MMsINC code: MMs02774788

Type: Neutral
Formula: C₂₁H₂₁N₃OS

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H21N3OS/c1-2-25-20-9-7-19(8-10-20)24-21(26)23-18-5-3-16(4-6-18)15-17-11-13-22-14-12-17/h3-14H,2,15H2,1H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.676 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.70452	SlogP: 4.87997	Reactive groups: 0

Topological Properties
Globularity: 0.0405473	Sterimol/B1: 3.16673	Sterimol/B2: 3.45243	Sterimol/B3: 4.32178
Sterimol/B4: 5.78869	Sterimol/L: 21.4363

Surface and Volume Properties
Accessible surface: 664.549	Positive charged surface: 439.354	Negative charged surface: 225.196	Volume: 357
Hydrophobic surface: 533.42	Hydrophilic surface: 131.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.