MMsINC Database Search


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MMsINC code: MMs01190678

Type: Neutral
Formula: C₂₁H₂₃N₅OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1ccncc1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C21H23N5OS/c1-15-11-19(26(2)3)25-21(24-15)28-14-17-5-4-6-18(12-17)20(27)23-13-16-7-9-22-10-8-16/h4-12H,13-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5503 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -4.88673	SlogP: 4.00112	Reactive groups: 0

Topological Properties
Globularity: 0.0410123	Sterimol/B1: 2.15776	Sterimol/B2: 2.80448	Sterimol/B3: 5.95943
Sterimol/B4: 8.02232	Sterimol/L: 21.7725

Surface and Volume Properties
Accessible surface: 720.347	Positive charged surface: 511.24	Negative charged surface: 209.107	Volume: 384.875
Hydrophobic surface: 594.676	Hydrophilic surface: 125.671

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: no related molecules available.